Natural Product (NP) Details

General Information of the NP (ID: NP2458)
Name
Methyl jasmonate
Synonyms
Methyl jasmonate; (-)-Methyl jasmonate; Methyl cis-jasmonate; 1211-29-6; methyl (-)-jasmonate; Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate; Jasmonic acid methyl ester; Methyl jasmonic acid; (-)-Jasmonic acid methyl ester; UNII-900N171A0F; CHEBI:15929; methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate; (3R,7R)-Methyl jasmonate; Methyl (2-pent-2-enyl-3-oxo-1-cyclopentyl)acetate; Z-Methyl jasmonoate; 900N171A0F; 3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester; (-)-Jasmonic acid, methyl ester (trans); Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-; Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, (1R-(1alpha,2beta(Z)))-; Methyljasmonate; methyl 2-((1R,2R)-3-oxo-2-pent-2Z-enyl)cyclopentyl)acetate; Methyl (1R-(1alpha,2beta(Z)))-3-oxo-2-(pent-2-enyl)cyclopentaneacetate; Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (1R-(1alpha,2beta(Z)))-; Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (1theta-(1alpha,2beta(Z)))-; Methyl dl-jasmonate; Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester; Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate; HSDB 8131; Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, [1R-[1alpha,2beta(Z)]]-; Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-; Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-rel-; 20073-13-6; 39924-52-2; EINECS 214-918-6; EINECS 243-497-1; 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester; SCHEMBL36186; CHEMBL2139332; FEMA 3410; Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-rel-; (3R,7R)-(?)-Methyl jasmonate; Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate, (Z)-trans-; CMC_7389; ZINC4654657; BDBM50509748; CMC_13964; LMFA02020010; (+-)-Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester; AKOS015950850; Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans-; C11512; Q26840883; 8171C3E0-B789-4211-B5C1-88C6B260AE3C; Methyl (1alpha,2beta(Z))-(1)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate; methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate; Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester, (Z)-trans- (8CI); Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)- (9CI); Cyclopentaneacetic acid, 3-oxo-2-[(2Z)-2-pentenyl]-, methyl ester, (1R,2R)-
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Species Origin Jasminum ...     Click to Show/Hide
Jasminum
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Lamiales
Family: Oleaceae
Genus: Jasminum
Disease Indeterminate colitis [ICD-11: DD72] Investigative [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.724
 
MDCK Permeability
 -4.575
 
PAMPA
 - - -
 
HIA
 - - -
 
Distribution
VDss
 -0.193
 
PPB
 66.8%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 -
CYP2C19 substrate
 +++
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 +
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - -
CYP3A4 inhibitor
 +++
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 ++
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 +++
HLM Stability
 +++
 
Excretion
CLplasma
 8.489
 
T1/2
 0.699
Toxicity
DILI
 - - -
 
Rat Oral Acute Toxicity
 - -
 
FDAMDD
 - - -
 
Respiratory
 ++
 
Human Hepatotoxicity
 -
 
Ototoxicity
 - -
 
Drug-induced Nephrotoxicity
 ++
 
Drug-induced Neurotoxicity
 +
 
Hematotoxicity
 - -
 
Genotoxicity
 - - -
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C13H20O3
PubChem CID
5281929
Canonical SMILES
CCC=CCC1C(CCC1=O)CC(=O)OC
InChI
1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
InChIKey
GEWDNTWNSAZUDX-WQMVXFAESA-N
CAS Number
CAS 1211-29-6
ChEBI ID
CHEBI:15929
Herb ID
HBIN035286
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          3-bromopyruvate      Solid tumour/cancer     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vitro Model 4T1 CVCL_0125 Malignant neoplasms Mus musculus
                    In-vivo Model BALB/c inbred female mice were used in this study.
                    Experimental
                    Result(s)		 This combination therapy didn't have any noticeable side effects on kidney, liver, and immune system and body weight.
References
Reference 1 Methyl jasmonate: a phytohormone with potential for the treatment of inflammatory bowel diseases. J Pharm Pharmacol. 2018 Feb;70(2):178-190.
Reference 2 Effect of methyl jasmonate and 3-bromopyruvate combination therapy on mice bearing the 4 T1 breast cancer cell line. J Bioenerg Biomembr. 2020 Apr;52(2):103-111.
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