2-(4,8,12-Trimethylcyclotetradeca-3,7,11-trien-1-yl)prop-2-en-1-ol
| Internal ID | 833bc7c2-33ac-44aa-af1c-25da8b85e380 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)prop-2-en-1-ol |
| SMILES (Canonical) | CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)CO)C |
| SMILES (Isomeric) | CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)CO)C |
| InChI | InChI=1S/C20H32O/c1-16-7-5-9-17(2)11-13-20(19(4)15-21)14-12-18(3)10-6-8-16/h7,10-11,20-21H,4-6,8-9,12-15H2,1-3H3 |
| InChI Key | MQZXPSOBCLRACA-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 | 4.70 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.8284 | 82.84% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7242 | 72.42% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9564 | 95.64% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5727 | 57.27% |
| P-glycoprotein inhibitior | - | 0.7177 | 71.77% |
| P-glycoprotein substrate | - | 0.9239 | 92.39% |
| CYP3A4 substrate | - | 0.5542 | 55.42% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.7960 | 79.60% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7654 | 76.54% |
| CYP2C8 inhibition | - | 0.7044 | 70.44% |
| CYP inhibitory promiscuity | - | 0.7595 | 75.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.6812 | 68.12% |
| Eye irritation | - | 0.6410 | 64.10% |
| Skin irritation | + | 0.5722 | 57.22% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8285 | 82.85% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5270 | 52.70% |
| skin sensitisation | + | 0.8086 | 80.86% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4874 | 48.74% |
| Acute Oral Toxicity (c) | III | 0.8538 | 85.38% |
| Estrogen receptor binding | - | 0.5624 | 56.24% |
| Androgen receptor binding | - | 0.7117 | 71.17% |
| Thyroid receptor binding | - | 0.5657 | 56.57% |
| Glucocorticoid receptor binding | - | 0.5515 | 55.15% |
| Aromatase binding | - | 0.7058 | 70.58% |
| PPAR gamma | + | 0.6658 | 66.58% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 94.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.90% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
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 | 74051746 |
| LOTUS | LTS0136762 |
| wikiData | Q105170429 |