Summary

IMPPAT Phytochemical identifier: IMPHY012412

Phytochemical name: Vestenolide

Synonymous chemical names:
vestenolide

External chemical identifiers:
CID:178934, ZINC:ZINC000006067332

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Chemical structure information

SMILES:
O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@](CC2)(C)O

InChI:
InChI=1S/C15H20O4/c1-7-6-10(16)11-8(2)14(17)19-13(11)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15+/m0/s1

InChIKey:
IWARJOCVOUEIMH-CSWWBCRBSA-N

DeepSMILES:
O[C@@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@]CC5))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCCC32)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: Guaiane sesquiterpenoids

NP-Likeness score: 3.545

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Chemical structure download