Summary

IMPPAT Phytochemical identifier: IMPHY011460

Phytochemical name: alpha-Cyclocostunolide

Synonymous chemical names:
alpha cyclocostunolide, alpha-cyclocostunolide, cyclocostunolide,alpha-, α-cyclocostunolides

External chemical identifiers:
CID:442191, ChEBI:10226, SureChEMBL:SCHEMBL22235454

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Chemical structure information

SMILES:
CC1=CCC[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/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1

InChIKey:
UHODXTMZSDNATP-SFDCQRBFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCC=CC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1C

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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: 3.646

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Chemical structure download