11-Hydroxyjasmonic acid
| Internal ID | f1312d47-6773-4fea-8988-b26d8b71b053 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives > Jasmonic acids |
| IUPAC Name | 2-[(1R,2R)-2-[(Z,4S)-4-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/b3-2-/t8-,9+,10+/m0/s1 |
| InChI Key | KLPBEXRQJBKPDM-JQQSAOSDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 11-Hydroxyjasmonic acid |
| (11S)-(-)-Hydroxyjasmonic acid |
| 2-[(1R,2R)-2-[(Z,4S)-4-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid |
| 2-((1R,2R)-2-((S,Z)-4-Hydroxypent-2-en-1-yl)-3-oxocyclopentyl)acetic acid |
| HY-N8621 |
| AKOS040760916 |
| CS-0148743 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8830 | 88.30% |
| Caco-2 | - | 0.6562 | 65.62% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8936 | 89.36% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.8674 | 86.74% |
| CYP3A4 substrate | - | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.9042 | 90.42% |
| CYP2C9 inhibition | - | 0.9484 | 94.84% |
| CYP2C19 inhibition | - | 0.9484 | 94.84% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9388 | 93.88% |
| CYP2C8 inhibition | - | 0.9657 | 96.57% |
| CYP inhibitory promiscuity | - | 0.9756 | 97.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.7533 | 75.33% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.6439 | 64.39% |
| Skin irritation | - | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8107 | 81.07% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8294 | 82.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6442 | 64.42% |
| Acute Oral Toxicity (c) | III | 0.7974 | 79.74% |
| Estrogen receptor binding | - | 0.9434 | 94.34% |
| Androgen receptor binding | - | 0.5500 | 55.00% |
| Thyroid receptor binding | - | 0.8132 | 81.32% |
| Glucocorticoid receptor binding | - | 0.6510 | 65.10% |
| Aromatase binding | - | 0.8538 | 85.38% |
| PPAR gamma | - | 0.7867 | 78.67% |
| Honey bee toxicity | - | 0.9651 | 96.51% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.8994 | 89.94% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.64% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.45% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.54% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.09% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.03% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.17% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15127090 |
| LOTUS | LTS0086251 |
| wikiData | Q105142742 |