Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005387

Phytochemical name: Sampangine

Synonymous chemical names:
sampangine

External chemical identifiers:
CID:CID_387195, ChEMBL:CHEMBL435201, ChEBI:CHEBI:67606, ZINC:ZINC000001857526, FDASRS:F1EAG7D138, SureChEMBL:SCHEMBL6230423

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Chemical structure information

SMILES:
O=C1c2ccccc2-c2c3c1nccc3ccn2

InChI:
InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H

InChIKey:
BWQKHOMAOVUASZ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6-ccc%10nccc6ccn%10

Functional groups:
cC(=O)c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2nccc3ccnc1c23

Scaffold Graph/Node level:
OC1C2CCCCC2C2NCCC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2CCCC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: 1-azaoxoaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.642

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Chemical structure download