Summary

IMPPAT Phytochemical identifier: IMPHY009032

Phytochemical name: 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol

Synonymous chemical names:
picrasidine i

External chemical identifiers:
CID:5324360, ZINC:ZINC000015118729, MolPort-035-705-726

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Chemical structure information

SMILES:
COc1cnc(c2c1c1cccc(c1[nH]2)O)C=C

InChI:
InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3

InChIKey:
JOHWQLSNGRWJRK-UHFFFAOYSA-N

DeepSMILES:
COccnccc6cccccc6[nH]9))O))))))))C=C

Functional groups:
cC=C, cO, cOC, c[nH]c, cnc

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Molecular scaffolds

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

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: 1.447

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Chemical structure download