Summary

IMPPAT Phytochemical identifier: IMPHY007059

Phytochemical name: Dehydroanonaine

Synonymous chemical names:
dehydroanonaine

External chemical identifiers:
CID:85821358, ZINC:ZINC000013434451, SureChEMBL:SCHEMBL17904709

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Chemical structure information

SMILES:
C1Nc2cc3ccccc3c3c2c(C1)cc1c3OCO1

InChI:
InChI=1S/C17H13NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,7-8,18H,5-6,9H2

InChIKey:
VNNKFCMTGJUPOQ-UHFFFAOYSA-N

DeepSMILES:
CNcccccccc6cc%10cC%14)ccc6OCO5

Functional groups:
c1cOCO1, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.198

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Chemical structure download