Summary

IMPPAT Phytochemical identifier: IMPHY004721

Phytochemical name: Repenone

Synonymous chemical names:
repenone

External chemical identifiers:
CID:44257427

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Chemical structure information

SMILES:
COC(=O)OC1Oc2ccccc2-c2c1oc1cc(O)c(c(c1c2=O)O)O

InChI:
InChI=1S/C18H12O9/c1-24-18(23)27-17-16-11(7-4-2-3-5-9(7)26-17)14(21)12-10(25-16)6-8(19)13(20)15(12)22/h2-6,17,19-20,22H,1H3

InChIKey:
JHFAKPWBUSBCCY-UHFFFAOYSA-N

DeepSMILES:
COC=O)OCOcccccc6-cc%10occcO)ccc6c%10=O)))O))O

Functional groups:
c=O, cO, cOC(c)OC(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)COc1ccccc1-2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.651

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Chemical structure download