Summary

IMPPAT Phytochemical identifier: IMPHY005028

Phytochemical name: 9H-pyrido[3,4-b]indol-1-ylmethanol

Synonymous chemical names:
1-hydroxymethyl-beta-carboline

External chemical identifiers:
CID:5318284, ChEMBL:CHEMBL3400674, ZINC:ZINC000006117774, SureChEMBL:SCHEMBL11490695

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Chemical structure information

SMILES:
OCc1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2

InChIKey:
XKCXIUDPGSNQIQ-UHFFFAOYSA-N

DeepSMILES:
OCcncccc6[nH]cc5cccc6

Functional groups:
CO, 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: 0.447

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Chemical structure download