Summary

IMPPAT Phytochemical identifier: IMPHY013217

Phytochemical name: Ulexone D

Synonymous chemical names:
ulexone d

External chemical identifiers:
CID:14583603

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Chemical structure information

SMILES:
OCC1(C)C=Cc2c(O1)cc(c1c2occ(c1=O)c1ccc2c(c1)C=CC(O2)(C)C)O

InChI:
InChI=1S/C25H22O6/c1-24(2)8-6-15-10-14(4-5-19(15)30-24)17-12-29-23-16-7-9-25(3,13-26)31-20(16)11-18(27)21(23)22(17)28/h4-12,26-27H,13H2,1-3H3

InChIKey:
FECHDMKKULRSDG-UHFFFAOYSA-N

DeepSMILES:
OCCC)C=CccO6)cccc6occc6=O))cccccc6)C=CCO6)C)C))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCC3CCCCC3C2)CCC2C3CCCCC3CCC12

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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: 2.626

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Chemical structure download