(7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl)methanol
| Internal ID | 0ebfb216-be54-4906-9e42-da1464f625f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,17,21H,1,6-14H2,2-4H3 |
| InChI Key | KVGUVNVWQKGXAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.8385 | 83.85% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7223 | 72.23% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.7749 | 77.49% |
| OATP1B3 inhibitior | + | 0.8452 | 84.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7212 | 72.12% |
| P-glycoprotein inhibitior | - | 0.8738 | 87.38% |
| P-glycoprotein substrate | - | 0.8762 | 87.62% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.6476 | 64.76% |
| CYP2C9 inhibition | + | 0.6545 | 65.45% |
| CYP2C19 inhibition | + | 0.5254 | 52.54% |
| CYP2D6 inhibition | - | 0.8796 | 87.96% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | + | 0.4444 | 44.44% |
| CYP inhibitory promiscuity | - | 0.6389 | 63.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.9542 | 95.42% |
| Eye irritation | - | 0.6871 | 68.71% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6704 | 67.04% |
| skin sensitisation | + | 0.5701 | 57.01% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6674 | 66.74% |
| Acute Oral Toxicity (c) | III | 0.5460 | 54.60% |
| Estrogen receptor binding | - | 0.5464 | 54.64% |
| Androgen receptor binding | + | 0.6289 | 62.89% |
| Thyroid receptor binding | + | 0.5413 | 54.13% |
| Glucocorticoid receptor binding | + | 0.5914 | 59.14% |
| Aromatase binding | - | 0.6257 | 62.57% |
| PPAR gamma | - | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.98% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.26% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.63% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.91% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.83% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.50% | 99.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.25% | 95.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.20% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 371623 |
| LOTUS | LTS0272866 |
| wikiData | Q104170628 |