Summary

IMPPAT Phytochemical identifier: IMPHY003209

Phytochemical name: Maxima isoflavone C

Synonymous chemical names:
maxima isoflavone c

External chemical identifiers:
CID:343080, ChEMBL:CHEMBL1966368, FDASRS:W2V5S8JT1B

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1c1coc2c(c1=O)ccc(c2)OCC=C(C)C

InChI:
InChI=1S/C22H20O6/c1-13(2)6-7-25-14-4-5-15-19(8-14)26-11-17(22(15)23)16-9-20-21(28-12-27-20)10-18(16)24-3/h4-6,8-11H,7,12H2,1-3H3

InChIKey:
HIMSTRVEHVBQCS-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9ccoccc6=O))cccc6)OCC=CC)C

Functional groups:
CC=C(C)C, c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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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: 0.921

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Chemical structure download