Summary

IMPPAT Phytochemical identifier: IMPHY013214

Phytochemical name: ulexone A

Synonymous chemical names:
ulexone a

External chemical identifiers:
CID:14583600, ChEMBL:CHEMBL461062, ZINC:ZINC000014825201

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C)O)C

InChI:
InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-20(27)22-23(28)18(13-29-24(17)22)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8-13,26-27H,7H2,1-4H3

InChIKey:
ZPJWXFWZRLIDMC-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6occc6=O))cccccc6)C=CCO6)C)C))))))))))))))O)))))))C

Functional groups:
CC=C(C)C, 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: 2.386

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Chemical structure download