Summary

IMPPAT Phytochemical identifier: IMPHY007691

Phytochemical name: Aurentiacin A

Synonymous chemical names:
aurentiacin a

External chemical identifiers:
CID:10379136, ZINC:ZINC000014814698, SureChEMBL:SCHEMBL15598378

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Chemical structure information

SMILES:
COc1c(C(=O)/C=C/c2ccccc2)c(O)cc(c1C)O

InChI:
InChI=1S/C17H16O4/c1-11-14(19)10-15(20)16(17(11)21-2)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+

InChIKey:
PVTAUQXAGOXGNJ-CMDGGOBGSA-N

DeepSMILES:
COccC=O)/C=C/cccccc6)))))))))cO)ccc6C))O

Functional groups:
c/C=C/C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.004

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Chemical structure download