Summary

IMPPAT Phytochemical identifier: IMPHY009228

Phytochemical name: Robustone

Synonymous chemical names:
robustone

External chemical identifiers:
CID:5983661, ChEMBL:CHEMBL252722, ZINC:ZINC000006050187

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Chemical structure information

SMILES:
O=c1c(coc2c1c(O)c1c(c2)OC(C=C1)(C)C)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3

InChIKey:
KGSSUTVUTPLSQW-UHFFFAOYSA-N

DeepSMILES:
O=cccocc6cO)ccc6)OCC=C6))C)C))))))))))cccccc6)OCO5

Functional groups:
c1cOCO1, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Isoflavones

NP-Likeness score: 2.044

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Chemical structure download