Summary

IMPPAT Phytochemical identifier: IMPHY011251

Phytochemical name: 4-Epiisoinuviscolide

Synonymous chemical names:
4-epiisoinuviscolide, epiisoinuviscolide, 4-

External chemical identifiers:
CID:53320574, ChEMBL:CHEMBL1644107, ChEBI:69347, ZINC:ZINC000066100070, MolPort-039-338-370

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Chemical structure information

SMILES:
CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O

InChI:
InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1

InChIKey:
APMKESKZWHNIDJ-PFFFPCNUSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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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: 3.501

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Chemical structure download