Summary

IMPPAT Phytochemical identifier: IMPHY004632

Phytochemical name: Harmine

Synonymous chemical names:
harminc, harmine

External chemical identifiers:
CID:5280953, ChEMBL:CHEMBL269538, ChEBI:28121, ZINC:ZINC000018847046, FDASRS:4FHH5G48T7, SureChEMBL:SCHEMBL292955

---

Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2ccnc1C

InChI:
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

InChIKey:
BXNJHAXVSOCGBA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)[nH]cc5ccnc6C

Functional groups:
cOC, c[nH]c, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(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: 0.286

---

Chemical structure download