[6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
| Internal ID | 5762b5b1-66b3-4d2d-8930-b8acdeeff5e9 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25NO7/c1-21(12-24)8-3-9-22(2)16-11-29-20(26)15(16)10-17(18(21)22)30-19(25)13-4-6-14(7-5-13)23(27)28/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3 |
| InChI Key | HETGKXPYEMRZHE-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 [6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1543c3f0-8137-11ee-b1aa-a1d8a7a7e9fc.jpg "2D Structure of [6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9520 | 95.20% |
| Caco-2 | - | 0.5436 | 54.36% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4675 | 46.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | - | 0.5358 | 53.58% |
| P-glycoprotein inhibitior | - | 0.5594 | 55.94% |
| P-glycoprotein substrate | - | 0.5741 | 57.41% |
| CYP3A4 substrate | + | 0.6946 | 69.46% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.5187 | 51.87% |
| CYP2C9 inhibition | - | 0.5866 | 58.66% |
| CYP2C19 inhibition | - | 0.5942 | 59.42% |
| CYP2D6 inhibition | - | 0.7968 | 79.68% |
| CYP1A2 inhibition | - | 0.5301 | 53.01% |
| CYP2C8 inhibition | + | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | + | 0.6159 | 61.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5084 | 50.84% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5240 | 52.40% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5372 | 53.72% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7734 | 77.34% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.7125 | 71.25% |
| Androgen receptor binding | + | 0.7783 | 77.83% |
| Thyroid receptor binding | + | 0.6099 | 60.99% |
| Glucocorticoid receptor binding | + | 0.6342 | 63.42% |
| Aromatase binding | + | 0.6245 | 62.45% |
| PPAR gamma | - | 0.4935 | 49.35% |
| Honey bee toxicity | - | 0.8496 | 84.96% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.82% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.15% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.67% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.39% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.67% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.61% | 95.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.42% | 93.99% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.08% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.88% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.67% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.30% | 91.07% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.03% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.50% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.85% | 92.97% |
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 | 85448007 |
| LOTUS | LTS0164587 |
| wikiData | Q104167771 |