Methyl 2-(4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylate
| Internal ID | dace267e-7f29-4a36-8e8d-98c0ea89195d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl 2-(4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1C(=O)OC2=O)C)C3CCC4CC3(CC4=C)C(=O)OC |
| SMILES (Isomeric) | CC1(CCCC2(C1C(=O)OC2=O)C)C3CCC4CC3(CC4=C)C(=O)OC |
| InChI | InChI=1S/C21H28O5/c1-12-10-21(18(24)25-4)11-13(12)6-7-14(21)19(2)8-5-9-20(3)15(19)16(22)26-17(20)23/h13-15H,1,5-11H2,2-4H3 |
| InChI Key | OZTYHGQEMFWVSF-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) | 69.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ff0a9f60-8737-11ee-8676-d7ef8d7ce03c.jpg "2D Structure of Methyl 2-(4,7a-dimethyl-1,3-dioxo-3a,5,6,7-tetrahydro-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7565 | 75.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5822 | 58.22% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8519 | 85.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7153 | 71.53% |
| P-glycoprotein inhibitior | - | 0.4788 | 47.88% |
| P-glycoprotein substrate | - | 0.7918 | 79.18% |
| CYP3A4 substrate | + | 0.6600 | 66.00% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.7052 | 70.52% |
| CYP2C9 inhibition | - | 0.7530 | 75.30% |
| CYP2C19 inhibition | - | 0.7431 | 74.31% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.5061 | 50.61% |
| CYP2C8 inhibition | - | 0.6042 | 60.42% |
| CYP inhibitory promiscuity | - | 0.8030 | 80.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5945 | 59.45% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8924 | 89.24% |
| Skin irritation | - | 0.6412 | 64.12% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7162 | 71.62% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | - | 0.7900 | 79.00% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5837 | 58.37% |
| Acute Oral Toxicity (c) | III | 0.3930 | 39.30% |
| Estrogen receptor binding | + | 0.7835 | 78.35% |
| Androgen receptor binding | + | 0.6429 | 64.29% |
| Thyroid receptor binding | + | 0.6263 | 62.63% |
| Glucocorticoid receptor binding | + | 0.7243 | 72.43% |
| Aromatase binding | - | 0.4902 | 49.02% |
| PPAR gamma | + | 0.5185 | 51.85% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.10% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.16% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.47% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.32% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.90% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.80% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.14% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.04% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.87% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.45% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163013881 |
| LOTUS | LTS0265983 |
| wikiData | Q105204098 |