5,9-Dihydroxy-6-dodecenoic acid
| Internal ID | 87d39989-3cbd-4800-9c39-d1adf5065b91 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 5,9-dihydroxydodec-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O4/c1-2-5-10(13)6-3-7-11(14)8-4-9-12(15)16/h3,7,10-11,13-14H,2,4-6,8-9H2,1H3,(H,15,16) |
| InChI Key | GQSGRFRXNNYHRR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H22O4 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9513 | 95.13% |
| Caco-2 | - | 0.5916 | 59.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7173 | 71.73% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.8409 | 84.09% |
| OATP1B3 inhibitior | + | 0.8929 | 89.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7179 | 71.79% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.9074 | 90.74% |
| CYP3A4 substrate | - | 0.6008 | 60.08% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.8938 | 89.38% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.9389 | 93.89% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.5498 | 54.98% |
| CYP2C8 inhibition | - | 0.9628 | 96.28% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8035 | 80.35% |
| Carcinogenicity (trinary) | Non-required | 0.6913 | 69.13% |
| Eye corrosion | - | 0.7809 | 78.09% |
| Eye irritation | + | 0.6078 | 60.78% |
| Skin irritation | - | 0.6577 | 65.77% |
| Skin corrosion | - | 0.8912 | 89.12% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7144 | 71.44% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.6405 | 64.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7569 | 75.69% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7908 | 79.08% |
| Acute Oral Toxicity (c) | IV | 0.5122 | 51.22% |
| Estrogen receptor binding | - | 0.6552 | 65.52% |
| Androgen receptor binding | - | 0.9339 | 93.39% |
| Thyroid receptor binding | - | 0.6114 | 61.14% |
| Glucocorticoid receptor binding | + | 0.6653 | 66.53% |
| Aromatase binding | - | 0.6951 | 69.51% |
| PPAR gamma | - | 0.6654 | 66.54% |
| Honey bee toxicity | - | 0.9725 | 97.25% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9255 | 92.55% |
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 | 96.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.25% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.67% | 93.56% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 86.08% | 97.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.57% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.10% | 97.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.79% | 92.26% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.20% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.73% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.41% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.15% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.54% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.21% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129684427 |
| LOTUS | LTS0211935 |
| wikiData | Q104167395 |