Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008928

Phytochemical name: Harmalol

Synonymous chemical names:
harmalol, Harmalol, Harmolol, harmolol

External chemical identifiers:
CID:CID_3565, ChEMBL:CHEMBL129177, ChEBI:CHEBI:27943, ZINC:ZINC000000058176, FDASRS:2NQN80556Q, SureChEMBL:SCHEMBL555401

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Chemical structure information

SMILES:
Oc1ccc2c(c1)[nH]c1c2CCN=C1C

InChI:
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

InChIKey:
RHVPEFQDYMMNSY-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)[nH]cc5CCN=C6C

Functional groups:
cO, cC(C)=NC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCCc2c1[nH]c1ccccc21

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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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: 1.332

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Chemical structure download