Summary

IMPPAT Phytochemical identifier: IMPHY013216

Phytochemical name: Ulexone C

Synonymous chemical names:
ulexone c

External chemical identifiers:
CID:14583602

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Chemical structure information

SMILES:
Oc1cc2OC(Cc2c2c1c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C(O)(C)C

InChI:
InChI=1S/C25H24O6/c1-24(2)8-7-14-9-13(5-6-18(14)31-24)16-12-29-23-15-10-20(25(3,4)28)30-19(15)11-17(26)21(23)22(16)27/h5-9,11-12,20,26,28H,10H2,1-4H3

InChIKey:
RHNKNAQMIBBEOO-UHFFFAOYSA-N

DeepSMILES:
OcccOCCc5cc9c=O)cco6))cccccc6)C=CCO6)C)C)))))))))))))))CO)C)C

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)OCC3

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2C3CCOC3CCC12

Scaffold Graph level:
CC1C(C2CCC3CCCCC3C2)CCC2C3CCCC3CCC12

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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: 2.656

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Chemical structure download