Summary

IMPPAT Phytochemical identifier: IMPHY006381

Phytochemical name: Clausenolide

Synonymous chemical names:
clausenolide

External chemical identifiers:
CID:5458600

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)[C@@H](OC(=O)[C@@H]3[C@@]2([C@]2(C1[C@]1(C)C(CC2=O)C(O[C@]1(C)O)(C)C)C)O3)c1cocc1

InChI:
InChI=1S/C25H32O8/c1-20(2)14-9-15(27)23(5)16(22(14,4)24(6,29)33-20)13(26)10-21(3)17(12-7-8-30-11-12)31-19(28)18-25(21,23)32-18/h7-8,11,13-14,16-18,26,29H,9-10H2,1-6H3/t13-,14?,16?,17-,18+,21-,22-,23+,24-,25+/m0/s1

InChIKey:
ABUJYLRTXBVIRH-KNFPJBQWSA-N

DeepSMILES:
O[C@H]C[C@@]C)[C@@H]OC=O)[C@@H][C@@]6[C@]C%10[C@]C)CCC6=O)))CO[C@]5C)O)))C)C)))))C))O3)))))ccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)C2CCC3C4COCC4CC(=O)C3C23OC13

Scaffold Graph/Node level:
OC1CC2COCC2C2CCC3C(C4CCOC4)OC(O)C4OC34C12

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC4CC(C)C3C23CC13

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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: 3.343

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Chemical structure download