Summary

IMPPAT Phytochemical identifier: IMPHY001095

Phytochemical name: 3,8'-Biapigenin

Synonymous chemical names:
1(3)-11(8)-biapigenin, 4,4,5,5,7,7-hexahydroxy-3,8-biflavone

External chemical identifiers:
CID:10414856, ChEMBL:CHEMBL515252, ZINC:ZINC000017545581, SureChEMBL:SCHEMBL617814, MolPort-001-740-567

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

InChI:
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H

InChIKey:
IQAMTZLKUHMPPE-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccc=O)cco6)cccc6O)))O))ccoccc6=O))cO)ccc6)O)))))))cccccc6))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2cccc3c(=O)cc(-c4ccccc4)oc23)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.293

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Chemical structure download