Summary

IMPPAT Phytochemical identifier: IMPHY005000

Phytochemical name: Kumujancine

Synonymous chemical names:
kumujancine, kumujansine

External chemical identifiers:
CID:5317378, ZINC:ZINC000014445277

---

Chemical structure information

SMILES:
O=Cc1ncc(c2c1[nH]c1c2cccc1)OC

InChI:
InChI=1S/C13H10N2O2/c1-17-11-6-14-10(7-16)13-12(11)8-4-2-3-5-9(8)15-13/h2-7,15H,1H3

InChIKey:
NHVDRRXZBKLFSV-UHFFFAOYSA-N

DeepSMILES:
O=Ccncccc6[nH]cc5cccc6)))))))))OC

Functional groups:
cC=O, 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: 0.606

---

Chemical structure download