IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Harmol
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Predicted human target proteins
Summary
IMPPAT Phytochemical identifier:
IMPHY007225
Phytochemical name:
Harmol
Synonymous chemical names:
7-hydroxy-1-methyl-beta-carboline, harmol
External chemical identifiers:
CID:68094
,
ChEMBL:CHEMBL486817
,
ChEBI:95347
,
ZINC:ZINC000100076738
,
SureChEMBL:SCHEMBL10024119
Chemical structure information
SMILES:
O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C
InChI:
InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3
InChIKey:
LBBJNGFCXDOYMQ-UHFFFAOYSA-N
DeepSMILES:
O=cccccc6)[nH]cc5cc[nH]c6C
Functional groups:
c=O, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2c(c1)[nH]c1c[nH]ccc12
Scaffold Graph/Node level:
OC1CCC2C(C1)NC1CNCCC12
Scaffold Graph level:
CC1CCC2C(C1)CC1CCCCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Harmala alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tryptophan alkaloids
NP Classifier Class:
Carboline alkaloids
NP-Likeness score:
0.679
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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