Summary

IMPPAT Phytochemical identifier: IMPHY000666

Phytochemical name: Kusulactone

Synonymous chemical names:
kusulactone

Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)OC(=O)C

InChI:
InChI=1S/C25H34O8/c1-12-8-16(30-7)22(29)23(4)15(12)9-19-24(5)17(23)10-20(31-13(2)26)25(6,33-14(3)27)18(24)11-21(28)32-19/h8,12,15,17-20H,9-11H2,1-7H3/t12-,15+,17-,18-,19-,20-,23+,24-,25+/m1/s1

InChIKey:
KKKBNDJGZIGAIY-BHXSRTFPSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C[C@@H]OC=O)C)))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)OC=O)C

Functional groups:
CC(=O)OC, COC(=CC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.944

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Chemical structure download