Methyl 14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate
| Internal ID | 7d826447-554e-45da-9d65-38c777f3a1c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | methyl 14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2CCC3C24CC(C3(C)C(=O)OC)C=CC4=CO1 |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C2CCC3C24CC(C3(C)C(=O)OC)C=CC4=CO1 |
| InChI | InChI=1S/C21H28O5/c1-12(2)9-17(22)26-18-15-7-8-16-20(3,19(23)24-4)13-5-6-14(11-25-18)21(15,16)10-13/h5-6,11-13,15-16,18H,7-10H2,1-4H3 |
| InChI Key | FNLVWVNGNLUSMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/be757040-8535-11ee-8c9a-350f6abcee6d.jpg "2D Structure of Methyl 14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.5947 | 59.47% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6853 | 68.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5438 | 54.38% |
| P-glycoprotein inhibitior | - | 0.4652 | 46.52% |
| P-glycoprotein substrate | + | 0.5413 | 54.13% |
| CYP3A4 substrate | + | 0.6595 | 65.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.7623 | 76.23% |
| CYP2C19 inhibition | - | 0.8256 | 82.56% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.7907 | 79.07% |
| CYP2C8 inhibition | - | 0.6268 | 62.68% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7038 | 70.38% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9527 | 95.27% |
| Skin irritation | - | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4576 | 45.76% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.7784 | 77.84% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.5640 | 56.40% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.6091 | 60.91% |
| Thyroid receptor binding | + | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.7145 | 71.45% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | - | 0.6872 | 68.72% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.10% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.18% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.50% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.70% | 89.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.65% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.49% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.80% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.49% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.40% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| PubChem | 163036134 |
| LOTUS | LTS0119869 |
| wikiData | Q104998359 |