Summary

IMPPAT Phytochemical identifier: IMPHY001012

Phytochemical name: (3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

Synonymous chemical names:
beta cyclocostunolide, beta-cyclocostunolide, cyclocostunolide, beta-, β-cyclocostunolides

External chemical identifiers:
CID:442192, ChEBI:10364, SureChEMBL:SCHEMBL15941718

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C

InChI:
InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1

InChIKey:
XUYAKPXYKQEFPD-SFDCQRBFSA-N

DeepSMILES:
C=CCCC[C@][C@H]6[C@H]OC=O)C=C)[C@@H]5CC9))))))))C

Functional groups:
C=C(C)C, C=C1CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCCC(=C)C12

Scaffold Graph/Node level:
CC1CCCC2CCC3C(C)C(O)OC3C12

Scaffold Graph level:
CC1CC2C(CCC3CCCC(C)C32)C1C

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.424

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Chemical structure download