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35 values
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222k
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int64
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460
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int64
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2.87k
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4.47k
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72
163M
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stringlengths
2
269
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5 values
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3 values
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float64
5.77k
139M
inchi_key
float64
iupac_verified
stringclasses
5 values
partner_match_method
stringclasses
2 values
UNDECAN-2-ONE
Zingiber officinale
null
null
25
0
0
0
8,163
CCCCCCCCCC(=O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
MASLINIC-ACID
Terminalia pallida
Antihistaminic
null
505
0
0
0
73,659
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
PIPERITENONE
Agathosma betulina
Perfumery
null
136
0
0
0
381,152
CC1=CC(=O)C(=C(C)C)CC1
discrete_phytochemical
name_based_with_cid
null
null
null
null
TERPINEN-4-OL
Eucalyptus astringens
Antiallergic
null
781
2
0
4
11,230
CC1=CCC(CC1)(C(C)C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
OCTANOIC-ACID
Myristica fragrans
Candidicide
null
1,950
0
0
0
379
CCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
FEROCOLICIN
Ferula assa-foetida
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
SALIDROSIDE
Salix alba
CNS-Stimulant
null
1,307
1
211
4
159,278
C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
GYPENOSIDE-XLIII
Gymnema sylvestre
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
CINNAMYLCOCAINE
Erythroxylum novogranatense var. novogranatense
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
AURAPTEN
Citrus limon
Antiaggregant
EC100=50 uM
22
0
0
0
1,550,607
CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
TETRAPHYLLICINE
Rauvolfia serpentina
null
null
3
0
0
0
6,436,266
CC=C1CN2C3CC1C4C2CC5(C3N(C6=CC=CC=C65)C)C4O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-PHELLANDRENE
Eucalyptus erythrandra
Dermal
null
424
0
17
1
7,460
CC1=CCC(C=C1)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
GUANOSINE
Beta vulgaris subsp. subsp. vulgaris
null
null
27,801
0
42
39
135,398,635
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
PROTOCATECHUIC-ACID
Equisetum arvense
Antiarrhythmic
null
2,680
0
0
0
72
C1=CC(=C(C=C1C(=O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
HAYATIDINE
Cissampelos pareira
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
PROTOCATECHUIC-ACID
Curcuma longa
Antiarrhythmic
null
2,680
0
0
0
72
C1=CC(=C(C=C1C(=O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-TRUXILLINE
Erythroxylum novogranatense var. truxillense
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
94,155
null
bis[(1R,2R,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
name_join
DEACETYL-NOMILIN
Casimiroa edulis
null
null
6
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
139,082,180
null
DEACETYL-NOMILIN
pubchem_name_resolve
SCOPOLINE
Datura candida
null
null
12
0
0
0
25,084,503
CN1C2CC3CC1C(C2O)O3
discrete_phytochemical
name_based_with_cid
null
null
null
null
HYDROXYPROLINE
Citrullus lanatus
Vulnerary
null
15,447
2
0
14
5,810
C1C(CNC1C(=O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
STIGMASTEROL
Amaranthus spinosus
Antihepatotoxic
null
2,855
0
125
3
5,280,794
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
DIHYDROQUERCETIN
Maclura pomifera
Antimutagenic
ID50=50-100 nM
508
0
0
5
439,533
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ETHYL-GALLATE
Tagetes erecta
Anticarcinomic
ED50=18
292
0
0
0
13,250
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
BAICALIN
Scutellaria galericulata
Aldose-Reductase-Inhibitor
IC42=10 uM
3,237
1
266
12
64,982
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
GAMMA-EUDESMOL
Eucalyptus fasiculosa
null
null
115
0
2
0
6,432,005
CC1=C2CC(CCC2(CCC1)C)C(C)(C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
6,7-DIEPICASTANOSPERMINE
Castanospermum australe
null
null
2
0
0
0
54,445
C1CN2CC(C(C(C2C1O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CINEOLE
Melaleuca viridiflora
null
null
2,418
1
804
13
2,758
CC1(C2CCC(O1)(CC2)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
LYCODINE
Lycopodium annotinum
null
null
43
0
0
0
5,462,443
CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-FENCHYL-ALCOHOL
Ferula gummosa
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
M-CARBOXYPHENYLALANINE
Sechium edule
null
null
3
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
NORVALINE
Ribes nigrum
null
null
561
0
6
6
65,098
CCCC(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
ADENOSINE
Urtica dioica
Antiaggregant
null
134,798
120
725
273
60,961
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
CAMPHOLENIC-ALDEHYDE
Eucalyptus siderophloia
null
null
15
0
0
0
98,497
CC1=CCC(C1(C)C)CC=O
discrete_phytochemical
name_based_with_cid
null
null
null
null
LINALOOL-OXIDE
Zingiber officinale
null
null
264
0
0
0
22,310
CC1(CCC(O1)C(C)(C)O)C=C
discrete_phytochemical
name_based_with_cid
null
null
null
null
STROBAL
Pinus strobus
null
null
1
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
(E)-5-(3-FURANYL)-2-METHYLPENT-3-EN-2-OL
Artemisia salsoloides
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
NEROLIDOL
Momordica charantia
Aldose-Reductase-Inhibitor
null
938
0
19
1
5,284,507
CC(=CCCC(=CCCC(C)(C=C)O)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
KAEMPFEROL-3-MONOGLUCOSIDE
Kalanchoe pinnata
null
null
2
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
MELATONIN
Hordeum vulgare
Anaphrodisiac
null
34,598
460
1,755
105
896
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
ARGININE
Psophocarpus tetragonolobus
Antidiabetic?
null
115,707
283
167
433
6,322
C(CC(C(=O)O)N)CN=C(N)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
HISTAMINE
Urtica dioica
Allergenic
null
64,921
58
598
42
774
C1=C(NC=N1)CCN
discrete_phytochemical
name_based_with_cid
null
null
null
null
SOLANESOL
Solanum tuberosum
null
null
146
0
63
1
5,477,212
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
DECYLIC-ACID-ESTER
Coriandrum sativum
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
POLYACETYLENES
Panax ginseng
null
null
563
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
GLYCINE
Vigna angularis
Antiacid
null
75,125
60
621
285
750
C(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-CARYOPHYLLENE
Ageratum conyzoides
null
null
2,389
6
56
17
5,281,515
CC1=CCCC(=C)C2CC(C2CC1)(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
FLUORINE
Moringa oleifera
null
null
25,362
68
0
2,009
24,524
FF
inorganic_element
name_based_with_cid
null
null
null
null
ARACHIDIC-ACID
Strychnos nux-vomica
null
null
488
0
0
0
10,467
CCCCCCCCCCCCCCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
LUTEIN-EPOXIDE
Lycopersicon esculentum
null
null
55
0
0
0
5,281,244
CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C)(C)C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CASIMIROIN
Casimiroa edulis
null
null
3
0
6
0
124,075
CN1C(=O)C=C(C2=C1C3=C(C=C2)OCO3)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
SODIUM-PROP-CIS-1-ENYL-THIOSULFATE
Allium cepa
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
BARIUM
Capsicum frutescens
null
null
25,370
29
0
439
5,355,457
[Ba]
inorganic_element
name_based_with_cid
null
null
null
null
POLYSACCHARIDE-PES-A
Eleutherococcus senticosus
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
PICEIN
Salix sp.
null
null
51
0
37
0
92,123
CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
(+)-ISOCORYNOLINE
Corydalis spp
null
null
0
0
0
0
10,143
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
GLOBULOL
Eucalyptus maideni
null
null
103
0
8
0
12,304,985
CC1CCC2C1C3C(C3(C)C)CCC2(C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
P-COUMARIC-ACID
Urginea maritima
Allelopathic
null
3,572
0
0
0
637,542
C1=CC(=CC=C1C=CC(=O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
VIT-A
Petroselinum crispum
null
null
189
1
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
YUANHUADINE
Daphne genkwa
Abortifacient
null
17
0
97
0
6,440,572
CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
discrete_phytochemical
name_based_with_cid
null
null
null
null
SAFROLE
Juniperus virginiana
Anesthetic
null
522
0
598
1
5,144
C=CCC1=CC2=C(C=C1)OCO2
discrete_phytochemical
name_based_with_cid
null
null
null
null
TETRATRIACONTANE
Artemisia annua
null
null
22
0
0
0
26,519
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
discrete_phytochemical
name_based_with_cid
null
null
null
null
CAO
Tridax procumbens
null
null
0
3
0
352
null
null
inorganic_element
name_based_no_cid
null
null
null
null
ALCOHOLS
Helichrysum angustifolium
null
null
63,333
0
0
720
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
AROMOLINE
Mahonia aquifolium
Antimalarial
IC50=0.67 ug/ml (ca 1/5 chloroquine)
12
0
26
0
362,574
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALKALOIDS
Sassafras albidum
null
null
73,372
3
0
120
null
null
substance_class
name_based_no_cid
null
null
null
null
LEUCINE
Ribes nigrum
Antiencephalopathic
null
67,153
100
108
209
6,106
CC(C)CC(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
FORMALDEHYDE
Avena sativa
Allergenic
null
27,022
5
43
457
712
C=O
discrete_phytochemical
name_based_with_cid
null
null
null
null
RIBOFLAVIN
Vaccinium macrocarpon
Antiarabiflavinotic
2-10 mg/day orl
13,392
111
171
40
493,570
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ISOBUTYRIC-ACID
Mentha x piperita subsp. nothosubsp. piperita
Irritant
null
1,247
0
0
0
6,590
CC(C)C(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
KARUSAN-B
Panax ginseng
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
KAEMPFEROL-3-SOPHOROSIDE-RHAMNOSIDE
Solanum tuberosum
null
null
0
0
0
0
157,010,005
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
PHOSPHATIDYL-GLYCEROL
Malus domestica
null
null
471
0
0
0
44,566,653
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC
discrete_phytochemical
name_based_with_cid
null
null
null
null
ROBUSTINE
Dictamnus caucasicus
null
null
6
0
2
0
164,950
COC1=C2C=COC2=NC3=C1C=CC=C3O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-CAROTENE
Viscum album
Colorant
null
1,701
0
0
0
6,419,725
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALFALFONE
Medicago sativa subsp. sativa
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
BETA-PINENE
Rosmarinus eriocalyx
Allergenic
null
2,094
0
53
13
14,896
CC1(C2CCC(=C)C1C2)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
HEXADECANOIC-ACID
Glycyrrhiza glabra
null
null
1,566
0
0
0
5,326,436
CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
LABALLENIC-ACID
Leonotis nepetaefolia
null
null
5
0
0
0
5,312,471
CCCCCCCCCCCC=C=CCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
LYSINE
Chenopodium album
Antialkalotic
null
89,966
57
54
435
5,962
C(CCN)CC(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
5-ALPHA-27-HYDROXY-6-ALPHA-7-ALPHA-EPOXY-1-OXOWITHA-2,24-DIENOLIDE
Withania somnifera
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
NAGINATAKETONE
Perilla frutescens
null
null
2
0
0
0
564,412
CC1=C(OC=C1)C(=O)C=C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
EUGLOBAL-VII
Eucalyptus globulus
null
null
0
0
0
0
131,750,947
CC1=CCCC2(CC3=C(C(=C(C(=C3OC2C4C(C4(C)C)CC1)C=O)O)C(=O)CC(C)C)O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
PHOSPHORUS-OXIDE
Lagenaria siceraria
null
null
64
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
ALPHA-CADINOL
Cleonia lusitanica
Acaricide
null
271
0
20
0
10,398,656
CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
HISTIDINE
Apium graveolens
Antiarteriosclerotic
null
48,975
12
138
177
6,274
C1=C(NC=N1)CC(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
QUINOVIC-ACID-3BETA-O-(BETA-D-GLUCOPYRANOSYL-(1->3)BETA-D-FUCOPYRANOSYL-(27->1)BETA-D-GLUCOPYRANOSYL-ESTER
Uncaria tomentosa
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
CAFFEIC-ACID
Elettaria cardamomum
Allergenic
null
9,490
0
0
0
689,043
C1=CC(=C(C=C1C=CC(=O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-GLUCOGALLIN
Rheum palmatum
null
null
66
0
28
0
124,021
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
BARBALOIN
Frangula purshiana
Antihistaminic
IC50=20-60 ug/ml
76
0
17
0
12,305,761
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
discrete_phytochemical
name_based_with_cid
null
null
null
null
5-0-METHYLGENISTEIN
Stauracanthus boivinii
null
null
0
0
0
0
129,633,820
CC1=C(C(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
KILOCALORIES
Sphenostylis stenocarpa
null
null
1,213
1
0
1
null
null
generic_ambiguous
name_based_no_cid
null
null
null
null
CANNABIFURAN
Cannabis sativa
null
null
3
0
0
0
9,966,466
CCCCCC1=CC(=C2C(=C1)OC3=C(C=CC(=C23)C(C)C)C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-PINENE
Eucalyptus maideni
Allergenic
null
2,094
0
53
13
14,896
CC1(C2CCC(=C)C1C2)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
P-CYMOL
Turnera diffusa
null
null
7
0
0
0
7,463
CC1=CC=C(C=C1)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
ASCORBIC-ACID
Dioscorea pentaphylla
Acidulant
FEMA 6,000
42,639
0
0
0
9,888,239
C(C(C1C(C(=O)C(=O)O1)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
TAXUSIDE
Taxus baccata
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
SCOPOLAMINE
Datura stramonium
Allergenic
null
9,539
0
12
6
3,000,322
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
discrete_phytochemical
name_based_with_cid
null
null
null
null
LIMONENE
Echinacea spp
AChE-Inhibitor
null
6,286
0
433
70
22,311
CC1=CCC(CC1)C(=C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
PANGELIN
Angelica dahurica
null
null
2
0
0
0
44,144,315
CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ISOCHONDODENDRINE
Chondrodendron tomentosum
Antileishmanic
null
7
0
2
0
197,726
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5O)OC)C)O)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null