Trimethyl 4-hydroxy-4,5-dicarboxy-14-pentadecenoate
| Internal ID | d31cc86a-baf8-45ad-8181-22ec4c47b332 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | trimethyl (4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate |
| SMILES (Canonical) | COC(=O)CCC(C(CCCCCCCCC=C)C(=O)OC)(C(=O)OC)O |
| SMILES (Isomeric) | COC(=O)CCC([C@H](CCCCCCCCC=C)C(=O)OC)(C(=O)OC)O |
| InChI | InChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3/t16-,20?/m1/s1 |
| InChI Key | PYMFODJLNHATSF-QRIPLOBPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34O7 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9076 | 90.76% |
| Caco-2 | - | 0.5341 | 53.41% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8102 | 81.02% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7571 | 75.71% |
| P-glycoprotein inhibitior | - | 0.5169 | 51.69% |
| P-glycoprotein substrate | - | 0.7411 | 74.11% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.8380 | 83.80% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.8039 | 80.39% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7818 | 78.18% |
| CYP2C8 inhibition | - | 0.6714 | 67.14% |
| CYP inhibitory promiscuity | - | 0.9728 | 97.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7215 | 72.15% |
| Carcinogenicity (trinary) | Non-required | 0.7451 | 74.51% |
| Eye corrosion | - | 0.8527 | 85.27% |
| Eye irritation | - | 0.8887 | 88.87% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7504 | 75.04% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7591 | 75.91% |
| skin sensitisation | - | 0.5838 | 58.38% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7584 | 75.84% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7908 | 79.08% |
| Acute Oral Toxicity (c) | III | 0.6474 | 64.74% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | + | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | - | 0.5250 | 52.50% |
| PPAR gamma | + | 0.5703 | 57.03% |
| Honey bee toxicity | - | 0.8204 | 82.04% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9040 | 90.40% |
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 | 96.39% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.98% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.82% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.29% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.65% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.25% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.95% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.52% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.92% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.85% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.98% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.13% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.81% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139586565 |
| LOTUS | LTS0122735 |
| wikiData | Q77509060 |