2,6,10-Trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-ol
| Internal ID | eaefebec-bf22-4294-b475-cb9e4168b56d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-ol |
| SMILES (Canonical) | CC1=CCCC(=CCC(CC(C(=CCC1)C)O)C(=C)C)C |
| SMILES (Isomeric) | CC1=CCCC(=CCC(CC(C(=CCC1)C)O)C(=C)C)C |
| InChI | InChI=1S/C20H32O/c1-15(2)19-13-12-17(4)9-6-8-16(3)10-7-11-18(5)20(21)14-19/h8,11-12,19-21H,1,6-7,9-10,13-14H2,2-5H3 |
| InChI Key | CVITZXGTBCOBPR-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 | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.8237 | 82.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5315 | 53.15% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9703 | 97.03% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4925 | 49.25% |
| P-glycoprotein inhibitior | - | 0.7081 | 70.81% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | - | 0.5446 | 54.46% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.7966 | 79.66% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.8067 | 80.67% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.6187 | 61.87% |
| CYP2C8 inhibition | - | 0.8071 | 80.71% |
| CYP inhibitory promiscuity | - | 0.8807 | 88.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6433 | 64.33% |
| Eye corrosion | - | 0.8868 | 88.68% |
| Eye irritation | - | 0.6915 | 69.15% |
| Skin irritation | + | 0.7190 | 71.90% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6884 | 68.84% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.7550 | 75.50% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5334 | 53.34% |
| Acute Oral Toxicity (c) | III | 0.7246 | 72.46% |
| Estrogen receptor binding | - | 0.6599 | 65.99% |
| Androgen receptor binding | - | 0.7433 | 74.33% |
| Thyroid receptor binding | - | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | - | 0.5850 | 58.50% |
| Aromatase binding | - | 0.5695 | 56.95% |
| PPAR gamma | + | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.90% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.21% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.24% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.07% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.77% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.27% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72766269 |
| LOTUS | LTS0044781 |
| wikiData | Q104970776 |