Summary

IMPPAT Phytochemical identifier: IMPHY004443

Phytochemical name: Auriculatin

Synonymous chemical names:
auriculatin

External chemical identifiers:
CID:5358847, ChEMBL:CHEMBL4217183, ZINC:ZINC000005158973, FDASRS:S9EN4D8F6C, SureChEMBL:SCHEMBL3130630, MolPort-019-937-436

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1O)O)O)C

InChI:
InChI=1S/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3

InChIKey:
IEKQCBVQJGWJRO-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6O)))O))))))))))O)))))))))))C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.723

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Chemical structure download