Summary

IMPPAT Phytochemical identifier: IMPHY006766

Phytochemical name: (1R,2R,7S,10R,12R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione

Synonymous chemical names:
limonol

External chemical identifiers:
CID:101211606

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Chemical structure information

SMILES:
O=C1OC[C@]23[C@H](C1)OC([C@@H]2C[C@H]([C@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C

InChI:
InChI=1S/C26H32O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-17,19-20,27H,5,7,9-10,12H2,1-4H3/t14-,15-,16+,17-,19-,20+,23-,24+,25+,26+/m0/s1

InChIKey:
ZFIURKZEANVFML-WWZQEBFTSA-N

DeepSMILES:
O=COC[C@][C@H]C6)OC[C@@H]5C[C@H][C@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C

Functional groups:
CO, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC3CCC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1

Scaffold Graph/Node level:
OC1CC2OCC3CCC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C32CO1

Scaffold Graph level:
CC1CCC23C(CCC2C1)CCC1C3CCC2C(C3CCCC3)CC(C)C3CC321

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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: Limonoids

NP-Likeness score: 3.629

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Chemical structure download