Summary

IMPPAT Phytochemical identifier: IMPHY004722

Phytochemical name: Repenol

Synonymous chemical names:
repenol

External chemical identifiers:
CID:44257428

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Chemical structure information

SMILES:
COC(=O)OC1Oc2cc(O)ccc2-c2c1oc1cc(O)c(c(c1c2=O)O)O

InChI:
InChI=1S/C18H12O10/c1-25-18(24)28-17-16-11(7-3-2-6(19)4-9(7)27-17)14(22)12-10(26-16)5-8(20)13(21)15(12)23/h2-5,17,19-21,23H,1H3

InChIKey:
MQAHKRVNVQQRHE-UHFFFAOYSA-N

DeepSMILES:
COC=O)OCOcccO)ccc6-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: 1.941

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Chemical structure download