1,5,9,12-Tetramethyltetracyclo[6.6.2.04,15.012,16]hexadec-15-en-14-ol
| Internal ID | 69ca4a47-dc16-4823-8742-8bac52b94cd5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 1,5,9,12-tetramethyltetracyclo[6.6.2.04,15.012,16]hexadec-15-en-14-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-12-5-6-14-13(2)7-9-19(3)11-16(21)20(4)10-8-15(12)18(20)17(14)19/h12-16,21H,5-11H2,1-4H3 |
| InChI Key | GEMWMWNKBRVGDK-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 | 5.00 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,5,9,12-Tetramethyltetracyclo[6.6.2.04,15.012,16]hexadec-15-en-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/15912-tetramethyltetracyclo662041501216hexadec-15-en-14-ol.jpg "2D Structure of 1,5,9,12-Tetramethyltetracyclo[6.6.2.04,15.012,16]hexadec-15-en-14-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7916 | 79.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5547 | 55.47% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8203 | 82.03% |
| P-glycoprotein inhibitior | - | 0.8137 | 81.37% |
| P-glycoprotein substrate | - | 0.7841 | 78.41% |
| CYP3A4 substrate | + | 0.5401 | 54.01% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.7003 | 70.03% |
| CYP2C19 inhibition | - | 0.6182 | 61.82% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.7473 | 74.73% |
| CYP2C8 inhibition | - | 0.6813 | 68.13% |
| CYP inhibitory promiscuity | - | 0.7964 | 79.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4953 | 49.53% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.5573 | 55.73% |
| Skin irritation | + | 0.6675 | 66.75% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7051 | 70.51% |
| skin sensitisation | - | 0.5404 | 54.04% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7292 | 72.92% |
| Acute Oral Toxicity (c) | III | 0.7627 | 76.27% |
| Estrogen receptor binding | + | 0.6008 | 60.08% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | + | 0.7131 | 71.31% |
| Glucocorticoid receptor binding | + | 0.5584 | 55.84% |
| Aromatase binding | - | 0.5569 | 55.69% |
| PPAR gamma | - | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.14% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.83% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85446581 |
| LOTUS | LTS0142193 |
| wikiData | Q105007232 |