Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008938

Phytochemical name: Harmol

Synonymous chemical names:
harmol, 7-hydroxy-1-methyl-beta-carboline, Harmol

External chemical identifiers:
CID:CID_68094, ChEMBL:CHEMBL486817, ChEBI: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

Link to spectral information:
MSBNK-Washington_State_Univ-BML81371, MSBNK-Washington_State_Univ-BML81372, MSBNK-Washington_State_Univ-BML81373, MSBNK-Washington_State_Univ-BML81370

---

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