2-(4,10,14-Trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-yl acetate
| Internal ID | a19375bb-e1ad-41cc-b58b-55fd7d29c724 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-16-8-7-15-22(6)20(25-22)14-11-17(2)10-13-19(12-9-16)21(4,5)24-18(3)23/h8,10,19-20H,7,9,11-15H2,1-6H3 |
| InChI Key | CHERCWDBLFZDDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-(4,10,14-Trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-41014-trimethyl-15-oxabicyclo1210pentadeca-410-dien-7-ylpropan-2-yl-acetate.jpg "2D Structure of 2-(4,10,14-Trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-yl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6280 | 62.80% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5359 | 53.59% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8520 | 85.20% |
| P-glycoprotein inhibitior | - | 0.5227 | 52.27% |
| P-glycoprotein substrate | - | 0.8234 | 82.34% |
| CYP3A4 substrate | + | 0.6311 | 63.11% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8062 | 80.62% |
| CYP2C9 inhibition | + | 0.5678 | 56.78% |
| CYP2C19 inhibition | + | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.6268 | 62.68% |
| CYP2C8 inhibition | + | 0.5310 | 53.10% |
| CYP inhibitory promiscuity | - | 0.8506 | 85.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9370 | 93.70% |
| Eye irritation | - | 0.8427 | 84.27% |
| Skin irritation | - | 0.5596 | 55.96% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7372 | 73.72% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | + | 0.7379 | 73.79% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4547 | 45.47% |
| Acute Oral Toxicity (c) | III | 0.6242 | 62.42% |
| Estrogen receptor binding | + | 0.7186 | 71.86% |
| Androgen receptor binding | - | 0.6060 | 60.60% |
| Thyroid receptor binding | + | 0.6036 | 60.36% |
| Glucocorticoid receptor binding | + | 0.6814 | 68.14% |
| Aromatase binding | + | 0.5719 | 57.19% |
| PPAR gamma | + | 0.5686 | 56.86% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 97.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.13% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.67% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.73% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.25% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836637 |
| LOTUS | LTS0049631 |
| wikiData | Q104958704 |