Methyl 4a-hydroxy-4,11b-dimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
| Internal ID | 1d763284-ff34-41c3-a164-c9c07e6acdb7 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 4a-hydroxy-4,11b-dimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1(CCC3C2CC4=C(C3=O)C=CO4)O)(C)C(=O)OC |
| SMILES (Isomeric) | CC12CCCC(C1(CCC3C2CC4=C(C3=O)C=CO4)O)(C)C(=O)OC |
| InChI | InChI=1S/C20H26O5/c1-18-7-4-8-19(2,17(22)24-3)20(18,23)9-5-12-14(18)11-15-13(16(12)21)6-10-25-15/h6,10,12,14,23H,4-5,7-9,11H2,1-3H3 |
| InChI Key | VRPBCRWCOZHGPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 4a-hydroxy-4,11b-dimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f96137e0-7e84-11ee-9b69-19cc68c9b88e.jpg "2D Structure of Methyl 4a-hydroxy-4,11b-dimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7439 | 74.39% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7628 | 76.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.8038 | 80.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.5856 | 58.56% |
| P-glycoprotein inhibitior | - | 0.7490 | 74.90% |
| P-glycoprotein substrate | - | 0.6782 | 67.82% |
| CYP3A4 substrate | + | 0.6786 | 67.86% |
| CYP2C9 substrate | + | 0.6110 | 61.10% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.6390 | 63.90% |
| CYP2C9 inhibition | - | 0.7306 | 73.06% |
| CYP2C19 inhibition | - | 0.8404 | 84.04% |
| CYP2D6 inhibition | - | 0.9627 | 96.27% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5165 | 51.65% |
| CYP inhibitory promiscuity | - | 0.9591 | 95.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | - | 0.6228 | 62.28% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.7540 | 75.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6657 | 66.57% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.9189 | 91.89% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7098 | 70.98% |
| Acute Oral Toxicity (c) | II | 0.4452 | 44.52% |
| Estrogen receptor binding | + | 0.8565 | 85.65% |
| Androgen receptor binding | + | 0.7956 | 79.56% |
| Thyroid receptor binding | + | 0.6551 | 65.51% |
| Glucocorticoid receptor binding | + | 0.7602 | 76.02% |
| Aromatase binding | + | 0.7044 | 70.44% |
| PPAR gamma | + | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.06% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.92% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.79% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.76% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.51% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
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 | 163012447 |
| LOTUS | LTS0023052 |
| wikiData | Q105291894 |