methyl 5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
| Internal ID | e9dc72c7-4766-4c7d-8e5d-bc9b6a12720b |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1C(CC3C2CC4=C(C3=O)C=CO4)O)(C)C(=O)OC |
| SMILES (Isomeric) | CC12CCCC(C1C(CC3C2CC4=C(C3=O)C=CO4)O)(C)C(=O)OC |
| InChI | InChI=1S/C20H26O5/c1-19-6-4-7-20(2,18(23)24-3)17(19)14(21)9-12-13(19)10-15-11(16(12)22)5-8-25-15/h5,8,12-14,17,21H,4,6-7,9-10H2,1-3H3 |
| InChI Key | LRKJADMLVLFCQA-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 | 2.90 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl 5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e42b9540-8605-11ee-80c5-5782bd2818fe.jpg "2D Structure of methyl 5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.7714 | 77.14% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.8781 | 87.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6333 | 63.33% |
| P-glycoprotein inhibitior | - | 0.7207 | 72.07% |
| P-glycoprotein substrate | - | 0.6400 | 64.00% |
| CYP3A4 substrate | + | 0.6873 | 68.73% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.7530 | 75.30% |
| CYP2C9 inhibition | - | 0.7298 | 72.98% |
| CYP2C19 inhibition | - | 0.8453 | 84.53% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.6589 | 65.89% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | - | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3940 | 39.40% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9157 | 91.57% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7873 | 78.73% |
| Acute Oral Toxicity (c) | II | 0.3764 | 37.64% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.7102 | 71.02% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.7708 | 77.08% |
| Aromatase binding | + | 0.5939 | 59.39% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.7567 | 75.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.81% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.89% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.42% | 98.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.12% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.08% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.27% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.17% | 95.50% |
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 | 73023686 |
| LOTUS | LTS0186192 |
| wikiData | Q105156174 |