(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid
| Internal ID | cbf5ba18-ec34-4f42-a54c-cbf9226014c6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/c1-6-17(22)13(2)9-7-8-10-18(23)14(3)11-15(4)21(27)16(5)19(24)12-20(25)26/h7-10,13-17,19,22,24H,6,11-12H2,1-5H3,(H,25,26)/b9-7+,10-8+/t13-,14+,15-,16-,17+,19-/m0/s1 |
| InChI Key | GGFTVZWFTCNLDF-JGDUSUBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9256 | 92.56% |
| Caco-2 | - | 0.5688 | 56.88% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5643 | 56.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5808 | 58.08% |
| P-glycoprotein inhibitior | - | 0.6306 | 63.06% |
| P-glycoprotein substrate | - | 0.7862 | 78.62% |
| CYP3A4 substrate | - | 0.5195 | 51.95% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.8926 | 89.26% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8770 | 87.70% |
| CYP2C8 inhibition | - | 0.8366 | 83.66% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.7338 | 73.38% |
| Eye corrosion | - | 0.8137 | 81.37% |
| Eye irritation | - | 0.9747 | 97.47% |
| Skin irritation | - | 0.6266 | 62.66% |
| Skin corrosion | - | 0.8152 | 81.52% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5423 | 54.23% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7579 | 75.79% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8578 | 85.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6629 | 66.29% |
| Acute Oral Toxicity (c) | III | 0.8568 | 85.68% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.5960 | 59.60% |
| Thyroid receptor binding | - | 0.5103 | 51.03% |
| Glucocorticoid receptor binding | + | 0.7180 | 71.80% |
| Aromatase binding | - | 0.4902 | 49.02% |
| PPAR gamma | - | 0.5490 | 54.90% |
| Honey bee toxicity | - | 0.8959 | 89.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8511 | 85.11% |
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 | 97.49% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.64% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.32% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.61% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.63% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.77% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.04% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.05% | 99.17% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 82.93% | 82.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.33% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.52% | 95.93% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.46% | 97.06% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.76% | 99.35% |
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 | 15038538 |
| LOTUS | LTS0112190 |
| wikiData | Q105008019 |