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Methydihydrojasmonic acid
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | CCCCCC1C(CCC1=O)CC(=O)OC |
|---|---|
| InChI | InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 |
| InChIKey | KVWWIYGFBYDJQC-UHFFFAOYSA-N |
| Formula | C13H22O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 226.32 |
| Rotatable Bonds | 6 |
| TPSA | 43.37 |
| LogP | 2.73 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 226.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rosmarinuseriocalyx | Lamiaceae | Plantae | — |
Showing of synonyms
Methydihydrojasmonic acid
Methyl dihydrojasmonate
24851-98-7
Hedione
Kharismal
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester
Methyl (3-oxo-2-pentylcyclopentyl)acetate
FEMA No. 3408
Methyl (2-pentyl-3-oxocyclopentyl)acetate
Jessamona
Dihydrojasmonic acid methyl
EINECS 246-495-9
DTXSID2029325
Methyl 3-oxo-2-pentyl-cyclopentaneacetate
DTXCID109325
EC 246-495-9
METHYL DIHYDROJASMONATE [MI]
METHYL DIHYDROJASMONATE [FHFI]
METHYL DIHYDROJASMONATE (SYNTHETIC)
Methyl hydrojasmonate
2-(3-OXO-2-(PENTAN-1-YL)CYCLOPENTYL)ACETIC ACID METHYL ESTER
Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
DIHYDROJASMONIC ACID, METHYL ESTER
128087-96-7
3GW44CIE3Y
CAS-24851-98-7
Methyl dihydrojasmonate, mixture of cis and trans
UNII-3GW44CIE3Y
Spectrum_001583
Methyl2-(3-oxo-2-pentylcyclopentyl)acetate
Spectrum2_000558
Spectrum3_001924
Spectrum4_001758
Spectrum5_000616
BSPBio_003524
KBioGR_002236
KBioSS_002063
MLS002696002
SCHEMBL113649
SPECTRUM1504910
2-Amylcyclopentan-1-one-3-acetic Acid Methyl Ester
SPBio_000635
CHEMBL1530328
HY-N7084R
KBio2_002063
KBio2_004631
KBio2_007199
KBio3_002748
CHEBI:195265
HMS1617K17
Methyl dihydrojasmonate (Standard)
HY-N7084
Tox21_202172
Tox21_303588
BBL009815
CCG-38726
FD7202
S5139
STK072613
AKOS001683947
CS-W014206
DS-6422
FH44413
SDCCGMLS-0066789.P001
Methyl 3-oxo-2-pentylcyclopentylacetate
Methyl 2-pentyl-3-oxo-cyclopentylacetate
NCGC00095846-01
NCGC00095846-02
NCGC00095846-03
NCGC00257324-01
NCGC00259721-01
SMR000387079
DB-049906
D1431
EU-0083698
Methyl 3-Oxo-2-pentyl-1-cyclopentaneacetate
NS00004102
UNM000000712401
Methyl Dihydrojasmonate (cis- and trans- mixture)
Methyl Dihydrojasmonate(mixture of cis and trans)
SR-05000002474
SR-05000002474-1
3-oxo-2-pentyl-cyclopentane-acetic acid methyl ester
MDJ
Pubchem:
102861
Cas:
24851-98-7
Gnps:
CCMSLIB00000222427
Chebi:
195265
Chembl:
CHEMBL1530328
Comptox:
DTXSID2029325
CPRiL:
61290
SMILES: O=C1CCCC1
Level: 0
Mol. Weight: 226.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.36
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 29.77
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.84
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.75
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.56
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 3.35
- Rat (Acute)
- 1.84
- Rat (Chronic Oral)
- 1.9
- Fathead Minnow
- 3.91
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 286.88
- Hydration Free Energy
- -4.82
- Log(D) at pH=7.4
- 2.16
- Log(P)
- 2.68
- Log S
- -2.8
- Log(Vapor Pressure)
- -3.01
- Melting Point
- 0.81
- pKa Acid
- 11.5
- pKa Basic
- 5.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 3 | 0.9334 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.9320 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.9070 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8735 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8231 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7840 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7714 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7660 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7586 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7583 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7578 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7570 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7569 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7552 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7550 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7542 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7442 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7433 |
| Regulatory protein SdiA | P07026 | SDIA_ECOLI | Escherichia coli | 3 | 0.7425 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7416 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7330 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7328 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7319 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7312 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7303 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7285 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7277 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7275 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7226 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7218 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 2 | 0.7203 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7159 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7144 |