Summary

IMPPAT Phytochemical identifier: IMPHY001500

Phytochemical name: Hispaglabridin B

Synonymous chemical names:
hispaglabridin b

External chemical identifiers:
CID:15228661, ChEMBL:CHEMBL464582, FDASRS:3386OSM882

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Chemical structure information

SMILES:
Oc1c(ccc2c1C=CC(O2)(C)C)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1

InChIKey:
CJUFYKORDZSOLF-INIZCTEOSA-N

DeepSMILES:
Occcccc6C=CCO6)C)C))))))))[C@@H]COccC6)cccc6C=CCO6)C)C

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc(C3COc4c(ccc5c4C=CCO5)C3)ccc2OC1

Scaffold Graph/Node level:
C1COC2CCC(C3COC4C(CCC5OCCCC54)C3)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4C(CCC5CCCCC54)C3)CCC2C1

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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-Likeness score: 2.088

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Chemical structure download