Summary

IMPPAT Phytochemical identifier: IMPHY004404

Phytochemical name: Neobavaisoflavone

Synonymous chemical names:
3-c-prenyl-daidzein, neobavaisoflavone

External chemical identifiers:
CID:5320053, ChEMBL:CHEMBL512693, ChEBI:66614, ZINC:ZINC000002570135, MolPort-005-945-445

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)C

InChI:
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3

InChIKey:
OBGPEBYHGIUFBN-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))))ccoccc6=O))cccc6)O))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.596

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Chemical structure download