3,11-Dihydroxy-6,8-dimethyldodecanoic acid
| Internal ID | 36ee93c9-973c-4041-b180-2fc4d2f849c3 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 3,11-dihydroxy-6,8-dimethyldodecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H28O4/c1-10(4-6-12(3)15)8-11(2)5-7-13(16)9-14(17)18/h10-13,15-16H,4-9H2,1-3H3,(H,17,18) |
| InChI Key | BJAREZPRZIMELS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H28O4 |
| Molecular Weight | 260.37 g/mol |
| Exact Mass | 260.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| RefChem:90561 |
| 3,11-Dihydroxy-6,8-dimethyldodecanoate |
| CHEBI:218646 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8474 | 84.74% |
| Caco-2 | + | 0.6229 | 62.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7329 | 73.29% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein substrate | - | 0.8849 | 88.49% |
| CYP3A4 substrate | - | 0.6120 | 61.20% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.8232 | 82.32% |
| CYP2C9 inhibition | - | 0.8111 | 81.11% |
| CYP2C19 inhibition | - | 0.8991 | 89.91% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.6822 | 68.22% |
| CYP2C8 inhibition | - | 0.9915 | 99.15% |
| CYP inhibitory promiscuity | - | 0.9454 | 94.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7691 | 76.91% |
| Eye corrosion | - | 0.8252 | 82.52% |
| Eye irritation | - | 0.7102 | 71.02% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7054 | 70.54% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7623 | 76.23% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4542 | 45.42% |
| Acute Oral Toxicity (c) | III | 0.7866 | 78.66% |
| Estrogen receptor binding | + | 0.6474 | 64.74% |
| Androgen receptor binding | - | 0.7780 | 77.80% |
| Thyroid receptor binding | + | 0.5559 | 55.59% |
| Glucocorticoid receptor binding | - | 0.7790 | 77.90% |
| Aromatase binding | - | 0.5624 | 56.24% |
| PPAR gamma | - | 0.4853 | 48.53% |
| Honey bee toxicity | - | 0.9659 | 96.59% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.8527 | 85.27% |
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 | 95.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.73% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.37% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.97% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.86% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.81% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.53% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.24% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.70% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591373 |
| LOTUS | LTS0149842 |
| wikiData | Q103816786 |