6,9-Dihydroxydec-4-enoic acid
| Internal ID | a5abd62d-7085-4d33-8c6c-85de785aba3c |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 6,9-dihydroxydec-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) |
| InChI Key | GWMRDCNMZJBGOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O4 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9471 | 94.71% |
| Caco-2 | - | 0.7511 | 75.11% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7701 | 77.01% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein substrate | - | 0.9505 | 95.05% |
| CYP3A4 substrate | - | 0.6824 | 68.24% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.9373 | 93.73% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.5269 | 52.69% |
| CYP2C8 inhibition | - | 0.9922 | 99.22% |
| CYP inhibitory promiscuity | - | 0.9597 | 95.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7435 | 74.35% |
| Carcinogenicity (trinary) | Non-required | 0.7785 | 77.85% |
| Eye corrosion | + | 0.5538 | 55.38% |
| Eye irritation | - | 0.7165 | 71.65% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | + | 0.5753 | 57.53% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7831 | 78.31% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6787 | 67.87% |
| skin sensitisation | - | 0.7277 | 72.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8388 | 83.88% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8037 | 80.37% |
| Acute Oral Toxicity (c) | III | 0.7506 | 75.06% |
| Estrogen receptor binding | - | 0.8950 | 89.50% |
| Androgen receptor binding | - | 0.9374 | 93.74% |
| Thyroid receptor binding | - | 0.7670 | 76.70% |
| Glucocorticoid receptor binding | - | 0.6098 | 60.98% |
| Aromatase binding | - | 0.8466 | 84.66% |
| PPAR gamma | - | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8464 | 84.64% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.68% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.95% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.94% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.96% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.93% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.39% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.78% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.89% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.66% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.30% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.25% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814552 |
| LOTUS | LTS0077904 |
| wikiData | Q104167546 |