(5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate
| Internal ID | 4f3ba96a-74d0-45be-b71c-9d8f8cb60b8d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25NO7/c1-21(12-30-19(25)13-4-6-14(7-5-13)23(27)28)8-3-9-22(2)16-11-29-20(26)15(16)10-17(24)18(21)22/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3 |
| InChI Key | OJYDAIRJVVQDEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO7 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8876db70-85d9-11ee-8056-d1876007e89e.jpg "2D Structure of (5-hydroxy-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9409 | 94.09% |
| Caco-2 | - | 0.7307 | 73.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4830 | 48.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | - | 0.4665 | 46.65% |
| P-glycoprotein inhibitior | - | 0.4517 | 45.17% |
| P-glycoprotein substrate | - | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.5272 | 52.72% |
| CYP2C9 inhibition | - | 0.5810 | 58.10% |
| CYP2C19 inhibition | - | 0.5890 | 58.90% |
| CYP2D6 inhibition | - | 0.7922 | 79.22% |
| CYP1A2 inhibition | - | 0.5112 | 51.12% |
| CYP2C8 inhibition | + | 0.6453 | 64.53% |
| CYP inhibitory promiscuity | + | 0.6891 | 68.91% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4983 | 49.83% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9728 | 97.28% |
| Skin irritation | - | 0.7525 | 75.25% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5842 | 58.42% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | + | 0.8326 | 83.26% |
| Androgen receptor binding | + | 0.7576 | 75.76% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.7312 | 73.12% |
| Aromatase binding | + | 0.7416 | 74.16% |
| PPAR gamma | + | 0.5670 | 56.70% |
| Honey bee toxicity | - | 0.8546 | 85.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.18% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.39% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.53% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.19% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.14% | 95.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.95% | 93.99% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.27% | 92.17% |
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 | 163187271 |
| LOTUS | LTS0248704 |
| wikiData | Q104193442 |