Methyl 2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl)propanoate
| Internal ID | 989c136f-53bb-47e1-ab5d-667aede546de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | methyl 2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-15-7-6-14-21(4)19(24-21)13-10-16(2)9-12-18(11-8-15)17(3)20(22)23-5/h7,9,12,17,19H,6,8,10-11,13-14H2,1-5H3 |
| InChI Key | RINNRXYTVAOICT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-41014-trimethyl-15-oxabicyclo1210pentadeca-4610-trien-7-ylpropanoate.jpg "2D Structure of Methyl 2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.5749 | 57.49% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4782 | 47.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7991 | 79.91% |
| P-glycoprotein inhibitior | - | 0.5198 | 51.98% |
| P-glycoprotein substrate | - | 0.7634 | 76.34% |
| CYP3A4 substrate | + | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8030 | 80.30% |
| CYP2C9 inhibition | - | 0.5629 | 56.29% |
| CYP2C19 inhibition | - | 0.5446 | 54.46% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | + | 0.6033 | 60.33% |
| CYP2C8 inhibition | - | 0.6342 | 63.42% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.9444 | 94.44% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.6036 | 60.36% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7769 | 77.69% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | + | 0.5960 | 59.60% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6010 | 60.10% |
| Acute Oral Toxicity (c) | III | 0.6117 | 61.17% |
| Estrogen receptor binding | - | 0.5831 | 58.31% |
| Androgen receptor binding | + | 0.5931 | 59.31% |
| Thyroid receptor binding | + | 0.6429 | 64.29% |
| Glucocorticoid receptor binding | + | 0.6730 | 67.30% |
| Aromatase binding | - | 0.6399 | 63.99% |
| PPAR gamma | + | 0.6058 | 60.58% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9214 | 92.14% |
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 | 97.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.84% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.65% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 86.35% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.90% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.11% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.84% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 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 | 73715544 |
| LOTUS | LTS0023987 |
| wikiData | Q105237008 |