3,9,13-Trimethyl-6-propan-2-ylcyclotetradeca-2,6,8,12-tetraen-1-ol
| Internal ID | ab27816e-6606-4391-bce4-4c237364a43a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,6,8,12-tetraen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h8-9,11,14-15,20-21H,6-7,10,12-13H2,1-5H3 |
| InChI Key | KVHBSIOULHEOHZ-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 | 4.20 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9178 | 91.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4066 | 40.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6746 | 67.46% |
| P-glycoprotein inhibitior | - | 0.7073 | 70.73% |
| P-glycoprotein substrate | - | 0.8919 | 89.19% |
| CYP3A4 substrate | - | 0.5475 | 54.75% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.7347 | 73.47% |
| CYP3A4 inhibition | - | 0.8593 | 85.93% |
| CYP2C9 inhibition | - | 0.8341 | 83.41% |
| CYP2C19 inhibition | - | 0.8043 | 80.43% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.6566 | 65.66% |
| CYP2C8 inhibition | - | 0.9187 | 91.87% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.8224 | 82.24% |
| Eye irritation | - | 0.8330 | 83.30% |
| Skin irritation | + | 0.7872 | 78.72% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7988 | 79.88% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8388 | 83.88% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5604 | 56.04% |
| Acute Oral Toxicity (c) | III | 0.7216 | 72.16% |
| Estrogen receptor binding | - | 0.6077 | 60.77% |
| Androgen receptor binding | - | 0.6592 | 65.92% |
| Thyroid receptor binding | + | 0.6739 | 67.39% |
| Glucocorticoid receptor binding | + | 0.5425 | 54.25% |
| Aromatase binding | - | 0.6000 | 60.00% |
| PPAR gamma | + | 0.6729 | 67.29% |
| Honey bee toxicity | - | 0.8808 | 88.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8946 | 89.46% |
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 | 93.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.90% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.11% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.00% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.20% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74319235 |
| LOTUS | LTS0036919 |
| wikiData | Q105146523 |