(1S,2E,6E,10E,14S)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol
| Internal ID | 55a3c1b8-bc59-42d4-80e7-31c7f92011e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,2E,6E,10E,14S)-14-(2-hydroxypropan-2-yl)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-15-8-6-10-16(2)12-13-18(20(4,5)22)19(21)14-17(3)11-7-9-15/h9-10,14,18-19,21-22H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+/t18-,19-/m0/s1 |
| InChI Key | BTNVLHKMJCRURY-YFTCODKISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.7703 | 77.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9767 | 97.67% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5787 | 57.87% |
| P-glycoprotein inhibitior | - | 0.7407 | 74.07% |
| P-glycoprotein substrate | - | 0.9286 | 92.86% |
| CYP3A4 substrate | - | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.7771 | 77.71% |
| CYP2C9 inhibition | - | 0.6441 | 64.41% |
| CYP2C19 inhibition | - | 0.6563 | 65.63% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.5955 | 59.55% |
| CYP2C8 inhibition | - | 0.7042 | 70.42% |
| CYP inhibitory promiscuity | - | 0.6216 | 62.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9546 | 95.46% |
| Eye irritation | - | 0.8684 | 86.84% |
| Skin irritation | + | 0.5558 | 55.58% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3724 | 37.24% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6273 | 62.73% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | III | 0.6091 | 60.91% |
| Estrogen receptor binding | + | 0.5383 | 53.83% |
| Androgen receptor binding | - | 0.7700 | 77.00% |
| Thyroid receptor binding | + | 0.6749 | 67.49% |
| Glucocorticoid receptor binding | + | 0.6288 | 62.88% |
| Aromatase binding | - | 0.6559 | 65.59% |
| PPAR gamma | + | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.83% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.05% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
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 | 163082797 |
| LOTUS | LTS0035476 |
| wikiData | Q104945771 |