3,11-Dihydroxydodeca-4,6-dienoic acid
| Internal ID | 32214b9f-c308-46b8-bcc2-93b2096cc633 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 3,11-dihydroxydodeca-4,6-dienoic acid |
| SMILES (Canonical) | CC(CCCC=CC=CC(CC(=O)O)O)O |
| SMILES (Isomeric) | CC(CCCC=CC=CC(CC(=O)O)O)O |
| InChI | InChI=1S/C12H20O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h2,4,6,8,10-11,13-14H,3,5,7,9H2,1H3,(H,15,16) |
| InChI Key | LWHVEMXRYKVHKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8251 | 82.51% |
| Caco-2 | + | 0.6581 | 65.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6482 | 64.82% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.8442 | 84.42% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.9125 | 91.25% |
| CYP3A4 substrate | - | 0.5432 | 54.32% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.8994 | 89.94% |
| CYP2C19 inhibition | - | 0.9145 | 91.45% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.5335 | 53.35% |
| CYP2C8 inhibition | - | 0.9741 | 97.41% |
| CYP inhibitory promiscuity | - | 0.9134 | 91.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8120 | 81.20% |
| Carcinogenicity (trinary) | Non-required | 0.7192 | 71.92% |
| Eye corrosion | - | 0.7741 | 77.41% |
| Eye irritation | - | 0.6152 | 61.52% |
| Skin irritation | + | 0.5902 | 59.02% |
| Skin corrosion | + | 0.7220 | 72.20% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6906 | 69.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8190 | 81.90% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4678 | 46.78% |
| Acute Oral Toxicity (c) | III | 0.7510 | 75.10% |
| Estrogen receptor binding | - | 0.7031 | 70.31% |
| Androgen receptor binding | - | 0.7188 | 71.88% |
| Thyroid receptor binding | + | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | + | 0.5632 | 56.32% |
| Aromatase binding | - | 0.6804 | 68.04% |
| PPAR gamma | + | 0.8255 | 82.55% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6751 | 67.51% |
| Fish aquatic toxicity | + | 0.6794 | 67.94% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.92% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.43% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.68% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.53% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.36% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.24% | 94.73% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.00% | 97.06% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.61% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.10% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76031957 |
| LOTUS | LTS0064957 |
| wikiData | Q105158310 |