[4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
| Internal ID | a3695d27-3035-4208-82fd-182a7249613d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25NO8/c1-21(11-24)8-3-9-22(2)14-10-30-20(27)15(14)16(25)17(18(21)22)31-19(26)12-4-6-13(7-5-12)23(28)29/h4-7,16-18,24-25H,3,8-11H2,1-2H3 |
| InChI Key | UQNYLSVKARJQKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO8 |
| Molecular Weight | 431.40 g/mol |
| Exact Mass | 431.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/187cf730-84e6-11ee-9e5b-dd769e6512da.jpg "2D Structure of [4-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.5818 | 58.18% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4638 | 46.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8093 | 80.93% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | - | 0.5258 | 52.58% |
| P-glycoprotein inhibitior | - | 0.5189 | 51.89% |
| P-glycoprotein substrate | - | 0.6401 | 64.01% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.6109 | 61.09% |
| CYP2C9 inhibition | - | 0.6221 | 62.21% |
| CYP2C19 inhibition | - | 0.6150 | 61.50% |
| CYP2D6 inhibition | - | 0.8237 | 82.37% |
| CYP1A2 inhibition | - | 0.5778 | 57.78% |
| CYP2C8 inhibition | + | 0.5510 | 55.10% |
| CYP inhibitory promiscuity | + | 0.5956 | 59.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4605 | 46.05% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.7401 | 74.01% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6277 | 62.77% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5519 | 55.19% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.6069 | 60.69% |
| Androgen receptor binding | + | 0.7052 | 70.52% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.6007 | 60.07% |
| Aromatase binding | + | 0.6165 | 61.65% |
| PPAR gamma | - | 0.4861 | 48.61% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| 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 | 98.04% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.01% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.89% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.48% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.15% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.08% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.57% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.45% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.22% | 95.83% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.82% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.23% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.16% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.46% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.27% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.23% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.92% | 86.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.29% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.55% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.62% | 90.17% |
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 | 85448006 |
| LOTUS | LTS0191086 |
| wikiData | Q104198686 |