Summary

IMPPAT Phytochemical identifier: IMPHY005005

Phytochemical name: Lupiwighteone

Synonymous chemical names:
lupiwighteone

External chemical identifiers:
CID:5317480, ChEMBL:CHEMBL3616491, ZINC:ZINC000014819517, SureChEMBL:SCHEMBL757741, MolPort-001-740-595

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O)C

InChI:
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3

InChIKey:
YGCCASGFIOIXIN-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6occc6=O))cccccc6))O))))))))))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: 1.875

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Chemical structure download