Summary

IMPPAT Phytochemical identifier: IMPHY015700

Phytochemical name: 5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol

Synonymous chemical names:
ginkgotoxin

External chemical identifiers:
CID:76581, ChEMBL:CHEMBL1076875, ChEBI:166575, ZINC:ZINC000011535715, SureChEMBL:SCHEMBL9127650

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Chemical structure information

SMILES:
COCc1c(CO)cnc(c1O)C

InChI:
InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3

InChIKey:
SVINQHQHARVZFF-UHFFFAOYSA-N

DeepSMILES:
COCccCO))cncc6O))C

Functional groups:
CO, COC, cO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridoxines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.458

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Chemical structure download