Summary

IMPPAT Phytochemical identifier: IMPHY004868

Phytochemical name: Hispaglabridin A

Synonymous chemical names:
hispaglabridin a

External chemical identifiers:
CID:442774, ChEMBL:CHEMBL464581, ChEBI:5730, FDASRS:DQ76ZS34U8

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C)C

InChI:
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

InChIKey:
HZHXMXSXYQCAIG-KRWDZBQOSA-N

DeepSMILES:
CC=CCccO)cccc6O))[C@@H]COccC6)cccc6C=CCO6)C)C))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1

Scaffold Graph/Node level:
C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.748

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Chemical structure download