Summary

IMPPAT Phytochemical identifier: IMPHY009090

Phytochemical name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one

Synonymous chemical names:
ugonin a

External chemical identifiers:
CID:5322188, SureChEMBL:SCHEMBL19665258

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Chemical structure information

SMILES:
Oc1ccc(cc1O)c1cc(=O)c2c(o1)c1CC3C(COc1cc2O)CCCC3(C)C

InChI:
InChI=1S/C25H26O6/c1-25(2)7-3-4-14-12-30-22-11-20(29)23-19(28)10-21(13-5-6-17(26)18(27)8-13)31-24(23)15(22)9-16(14)25/h5-6,8,10-11,14,16,26-27,29H,3-4,7,9,12H2,1-2H3

InChIKey:
NKZVXBLXJXFAAZ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O)))ccc=O)cco6)cCCCCOc7cc%11O))))))CCCC6C)C

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC1CCCCC1C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCC3CCCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.035

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Chemical structure download