Summary

IMPPAT Phytochemical identifier: IMPHY014499

Phytochemical name: Vestolide

Synonymous chemical names:
vestolide

External chemical identifiers:
CID:90477642

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Chemical structure information

SMILES:
OC1CC(C)(O)C2C(C3C1C(=C)C(=O)O3)C(CC2)(C)O

InChI:
InChI=1S/C15H22O5/c1-7-10-9(16)6-15(3,19)8-4-5-14(2,18)11(8)12(10)20-13(7)17/h8-12,16,18-19H,1,4-6H2,2-3H3

InChIKey:
POOWACKONHGRLI-UHFFFAOYSA-N

DeepSMILES:
OCCCC)O)CCCC7C=C)C=O)O5)))))CCC5))C)O

Functional groups:
C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCC3CCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCCC2C1C

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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: 3.282

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Chemical structure download