Summary

IMPPAT Phytochemical identifier: IMPHY002532

Phytochemical name: 19-(2-hydroxy-5-oxo-2H-furan-4-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione

Synonymous chemical names:
isolimonexic acid

External chemical identifiers:
CID:13996851

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Chemical structure information

SMILES:
O=C1OCC23C(C1)OC(C2CC(=O)C1(C3CCC2(C31OC3C(=O)OC2C1=CC(OC1=O)O)C)C)(C)C

InChI:
InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3

InChIKey:
DNNFETMOXYZICP-UHFFFAOYSA-N

DeepSMILES:
O=COCCCC6)OCC5CC=O)CC9CCCC6OC3C=O)OC7C=CCOC5=O)))O))))))))))C)))))C)))))C)C

Functional groups:
CC(C)=O, CC12CCOC(=O)C1O2, CC1=CC(O)OC1=O, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC3CC(=O)C4C(CCC5C(C6=CCOC6=O)OC(=O)C6OC654)C32CO1

Scaffold Graph/Node level:
OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6O)OC(O)C6OC564)C32CO1

Scaffold Graph level:
CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4C)CC(C)C4CC432)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids, Limonoids

NP-Likeness score: 3.628

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Chemical structure download