Summary

IMPPAT Phytochemical identifier: IMPHY004441

Phytochemical name: Auriculasin

Synonymous chemical names:
auriculasin, cudraisoflavone a

External chemical identifiers:
CID:5358846, ChEMBL:CHEMBL459129, ZINC:ZINC000005601526, MolPort-005-945-602

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C

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

InChIKey:
PSEBCAMYGWGJMH-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6)O))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: 2.64

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Chemical structure download