3,9,13-Trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
| Internal ID | 215a44dd-6fef-4186-9f51-d38360e27065 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one |
| SMILES (Canonical) | CC1CCC=C(CCC(=CC=C(CC(=O)C1)C)C(C)C)C |
| SMILES (Isomeric) | CC1CCC=C(CCC(=CC=C(CC(=O)C1)C)C(C)C)C |
| 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/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3 |
| InChI Key | YUNYFWSRJFQWRJ-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) | 17.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8451 | 84.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4558 | 45.58% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9422 | 94.22% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6985 | 69.85% |
| P-glycoprotein inhibitior | - | 0.8026 | 80.26% |
| P-glycoprotein substrate | - | 0.8398 | 83.98% |
| CYP3A4 substrate | - | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8024 | 80.24% |
| CYP3A4 inhibition | - | 0.9240 | 92.40% |
| CYP2C9 inhibition | - | 0.8481 | 84.81% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.6084 | 60.84% |
| CYP2C8 inhibition | - | 0.8747 | 87.47% |
| CYP inhibitory promiscuity | - | 0.8806 | 88.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.6946 | 69.46% |
| Eye irritation | - | 0.7897 | 78.97% |
| Skin irritation | + | 0.7137 | 71.37% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7959 | 79.59% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | + | 0.9334 | 93.34% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5175 | 51.75% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | - | 0.7327 | 73.27% |
| Androgen receptor binding | - | 0.7130 | 71.30% |
| Thyroid receptor binding | - | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | - | 0.5958 | 59.58% |
| Aromatase binding | - | 0.7405 | 74.05% |
| PPAR gamma | + | 0.5224 | 52.24% |
| Honey bee toxicity | - | 0.8558 | 85.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9400 | 94.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.98% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.02% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.69% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.64% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.15% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.75% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.75% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72739214 |
| LOTUS | LTS0098181 |
| wikiData | Q105364240 |