(3E,5S,8E,10R,12E)-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-triene-2,10-diol
| Internal ID | da1c9289-9937-4819-9ef8-f0374cbb8e24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3E,5S,8E,10R,12E)-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-triene-2,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O2/c1-7-8-16(4)13-20(22)14-17(5)9-11-19(15(2)3)12-10-18(6)21/h8,10,12,14-15,18-22H,7,9,11,13H2,1-6H3/b12-10+,16-8+,17-14+/t18?,19-,20-/m1/s1 |
| InChI Key | CXTFIYLTSGMVMG-WMQUSPCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O2 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.7937 | 79.37% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4044 | 40.44% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6038 | 60.38% |
| P-glycoprotein inhibitior | - | 0.6891 | 68.91% |
| P-glycoprotein substrate | - | 0.6605 | 66.05% |
| CYP3A4 substrate | - | 0.5103 | 51.03% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7278 | 72.78% |
| CYP3A4 inhibition | - | 0.7266 | 72.66% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.8420 | 84.20% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.5966 | 59.66% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.5703 | 57.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.7057 | 70.57% |
| Eye corrosion | - | 0.7158 | 71.58% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.5389 | 53.89% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6808 | 68.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6526 | 65.26% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8229 | 82.29% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8598 | 85.98% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4848 | 48.48% |
| Acute Oral Toxicity (c) | III | 0.8133 | 81.33% |
| Estrogen receptor binding | - | 0.6149 | 61.49% |
| Androgen receptor binding | - | 0.7838 | 78.38% |
| Thyroid receptor binding | + | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | - | 0.4717 | 47.17% |
| Aromatase binding | - | 0.7152 | 71.52% |
| PPAR gamma | - | 0.5323 | 53.23% |
| Honey bee toxicity | - | 0.8095 | 80.95% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9012 | 90.12% |
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 | 94.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.62% | 99.35% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.05% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.22% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.33% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.90% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.44% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.82% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102067958 |
| LOTUS | LTS0270812 |
| wikiData | Q105103398 |