Summary

IMPPAT Phytochemical identifier: IMPHY005152

Phytochemical name: Mokkolactone

Synonymous chemical names:
mokkolactone

External chemical identifiers:
CID:167495, ChEMBL:CHEMBL453274, ZINC:ZINC000006066939

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Chemical structure information

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

InChI:
InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14-/m0/s1

InChIKey:
UJADCNYXDHHISU-PEDHHIEDSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2CCC(C)C3CCC(C)C3C2C1

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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: 2.923

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Chemical structure download