2,6,12-Trimethyl-9-propan-2-ylcyclotetradeca-2,6,8,12-tetraen-1-ol
| Internal ID | 99c2c510-ba16-47ab-b497-30d3f87fcf98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2,6,12-trimethyl-9-propan-2-ylcyclotetradeca-2,6,8,12-tetraen-1-ol |
| SMILES (Canonical) | CC1=CCC(C(=CCCC(=CC=C(CC1)C(C)C)C)C)O |
| SMILES (Isomeric) | CC1=CCC(C(=CCCC(=CC=C(CC1)C(C)C)C)C)O |
| InChI | InChI=1S/C20H32O/c1-15(2)19-12-9-16(3)7-6-8-18(5)20(21)14-11-17(4)10-13-19/h8-9,11-12,15,20-21H,6-7,10,13-14H2,1-5H3 |
| InChI Key | JHIFVFYVPOEFER-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 | + | 0.9057 | 90.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4181 | 41.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9571 | 95.71% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6397 | 63.97% |
| P-glycoprotein inhibitior | - | 0.7762 | 77.62% |
| P-glycoprotein substrate | - | 0.8307 | 83.07% |
| CYP3A4 substrate | - | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.7347 | 73.47% |
| CYP3A4 inhibition | - | 0.8562 | 85.62% |
| CYP2C9 inhibition | - | 0.8636 | 86.36% |
| CYP2C19 inhibition | - | 0.8307 | 83.07% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.6621 | 66.21% |
| CYP2C8 inhibition | - | 0.9138 | 91.38% |
| CYP inhibitory promiscuity | - | 0.8429 | 84.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.8917 | 89.17% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | + | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8042 | 80.42% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8161 | 81.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6019 | 60.19% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | - | 0.6648 | 66.48% |
| Androgen receptor binding | - | 0.7520 | 75.20% |
| Thyroid receptor binding | + | 0.7131 | 71.31% |
| Glucocorticoid receptor binding | + | 0.5545 | 55.45% |
| Aromatase binding | - | 0.6106 | 61.06% |
| PPAR gamma | + | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.9069 | 90.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9421 | 94.21% |
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 | 91.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.38% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.58% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.75% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.53% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.16% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162993861 |
| LOTUS | LTS0212102 |
| wikiData | Q105127992 |