Summary

IMPPAT Phytochemical identifier: IMPHY013215

Phytochemical name: Ulexone B

Synonymous chemical names:
ulexone b

External chemical identifiers:
CID:14583601, ZINC:ZINC000014825203

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Chemical structure information

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

InChI:
InChI=1S/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3

InChIKey:
ACNNVOPYPNMOSB-UHFFFAOYSA-N

DeepSMILES:
OcccOCC)C)C=Cc6cc%10c=O)cco6))cccccc6)C=CCO6)C)C

Functional groups:
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: 2.082

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Chemical structure download