Summary

IMPPAT Phytochemical identifier: IMPHY009082

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

Synonymous chemical names:
ugonin b

External chemical identifiers:
CID:5315114, SureChEMBL:SCHEMBL19665246

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)c1CC3C(COc1cc2O)CCCC3(C)C

InChI:
InChI=1S/C26H28O6/c1-26(2)8-4-5-15-13-31-22-12-20(29)24-19(28)11-21(32-25(24)16(22)10-17(15)26)14-6-7-18(27)23(9-14)30-3/h6-7,9,11-12,15,17,27,29H,4-5,8,10,13H2,1-3H3

InChIKey:
BEKKBGJECYLADF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))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: 1.925

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Chemical structure download