Summary

IMPPAT Phytochemical identifier: IMPHY009174

Phytochemical name: Semilicoisoflavone B

Synonymous chemical names:
semilicoisoflavone b

External chemical identifiers:
CID:5481948, ChEMBL:CHEMBL1864439, ChEBI:69093, ZINC:ZINC000013125765, FDASRS:T9TP371NFX, SureChEMBL:SCHEMBL755145, MolPort-042-624-484

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1cc(O)c2c(c1)C=CC(O2)(C)C

InChI:
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3

InChIKey:
LWZACZCRAUQSLH-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccO)ccc6)C=CCO6)C)C

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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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: Isoflavones

NP-Likeness score: 2.263

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Chemical structure download