Summary

IMPPAT Phytochemical identifier: IMPHY012735

Phytochemical name: Salonitenolide

Synonymous chemical names:
salonitenolide

External chemical identifiers:
CID:5281498, ChEMBL:CHEMBL270061, ChEBI:9013

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Chemical structure information

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

InChI:
InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1

InChIKey:
BLDTUWFMPJJRPR-PNQYDXICSA-N

DeepSMILES:
OC/C=C[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=C/CC%13)))/C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.476

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Chemical structure download