Summary

IMPPAT Phytochemical identifier: IMPHY007088

Phytochemical name: Narceine

Synonymous chemical names:
narceine

External chemical identifiers:
CID:8564, ChEMBL:CHEMBL486305, ChEBI:7480, ZINC:ZINC000001531508, FDASRS:CTT09X2F1M, SureChEMBL:SCHEMBL24919

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Chemical structure information

SMILES:
COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2

InChI:
InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)

InChIKey:
DEXMFYZAHXMZNM-UHFFFAOYSA-N

DeepSMILES:
COccCC=O)cccccc6C=O)O)))OC)))OC))))))))cCCNC)C))))ccc6OCO5

Functional groups:
CN(C)C, c1cOCO1, cC(=O)O, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccc2c(c1)OCO2)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCC2OCOC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP-Likeness score: 0.609

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Chemical structure download