Summary

IMPPAT Phytochemical identifier: IMPHY001636

Phytochemical name: 9H-Pyrido[3,4-b]indole-1-propanoic acid, 6-methoxy-

Synonymous chemical names:
aervolanin, aervolanine

External chemical identifiers:
CID:15109284

---

Chemical structure information

SMILES:
COc1ccc2c(c1)c1ccnc(c1[nH]2)CCC(=O)O

InChI:
InChI=1S/C15H14N2O3/c1-20-9-2-3-12-11(8-9)10-6-7-16-13(15(10)17-12)4-5-14(18)19/h2-3,6-8,17H,4-5H2,1H3,(H,18,19)

InChIKey:
RNKBBUNNBVNHHJ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cccncc6[nH]9))CCC=O)O

Functional groups:
CC(=O)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: 0.439

---

Chemical structure download