Summary

IMPPAT Phytochemical identifier: IMPHY000702

Phytochemical name: 11,13-Epoxydehydrocostuslactone

Synonymous chemical names:
11,13-epoxydehydrocostuslactone

External chemical identifiers:
CID:100913930

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@]3([C@@H]1CCC2=C)CO3

InChI:
InChI=1S/C15H18O3/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)18-14(16)15(11)7-17-15/h10-13H,1-7H2/t10-,11+,12-,13-,15+/m0/s1

InChIKey:
NJBCAHFQVWKXSX-WHRXGGIHSA-N

DeepSMILES:
C=CCC[C@@H][C@H]5[C@H]OC=O)[C@][C@@H]5CCC%10=C)))))CO3

Functional groups:
C=C(C)C, O=C1OCC[C@]12CO2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(OC(=O)C23CO3)C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2C(OC(O)C23CO3)C2C(C)CCC12

Scaffold Graph level:
CC1CCC2C(CC(C)C23CC3)C2C(C)CCC12

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.059

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Chemical structure download