Summary

IMPPAT Phytochemical identifier: IMPHY007697

Phytochemical name: Allolicoisoflavone A

Synonymous chemical names:
allolicoisoflavone a

External chemical identifiers:
CID:5481228, ChEMBL:CHEMBL1929044, ChEBI:69085, ZINC:ZINC000014762950, FDASRS:OEL77NM46K

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Chemical structure information

SMILES:
CC(=CCc1cc(c(cc1O)O)c1coc2c(c1=O)c(O)cc(c2)O)C

InChI:
InChI=1S/C20H18O6/c1-10(2)3-4-11-5-13(16(23)8-15(11)22)14-9-26-18-7-12(21)6-17(24)19(18)20(14)25/h3,5-9,21-24H,4H2,1-2H3

InChIKey:
WHPDMWPIFCRONU-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O)))O))ccoccc6=O))cO)ccc6)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: 2.054

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Chemical structure download