[6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-nitrobenzoate
| Internal ID | 32ca0b36-1acd-49b2-a5a3-ed93692dbba4 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [6-(acetyloxymethyl)-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/C24H27NO8/c1-14(26)32-13-23(2)9-4-10-24(3)18-12-31-22(28)17(18)11-19(20(23)24)33-21(27)15-5-7-16(8-6-15)25(29)30/h5-8,11,18-20H,4,9-10,12-13H2,1-3H3 |
| InChI Key | SGOUSTXCSCZUBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO8 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6-(acetyloxymethyl)-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/2023/11/1c09f5f0-85ed-11ee-aa1f-3f14a20756a8.jpg "2D Structure of [6-(acetyloxymethyl)-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 | + | 0.9733 | 97.33% |
| Caco-2 | - | 0.6359 | 63.59% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.4771 | 47.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8241 | 82.41% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8063 | 80.63% |
| P-glycoprotein inhibitior | + | 0.7064 | 70.64% |
| P-glycoprotein substrate | - | 0.5091 | 50.91% |
| CYP3A4 substrate | + | 0.7104 | 71.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | + | 0.5858 | 58.58% |
| CYP2C9 inhibition | - | 0.5770 | 57.70% |
| CYP2C19 inhibition | - | 0.5239 | 52.39% |
| CYP2D6 inhibition | - | 0.7856 | 78.56% |
| CYP1A2 inhibition | + | 0.5159 | 51.59% |
| CYP2C8 inhibition | + | 0.6960 | 69.60% |
| CYP inhibitory promiscuity | + | 0.7214 | 72.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.4861 | 48.61% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4373 | 43.73% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7110 | 71.10% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | + | 0.7256 | 72.56% |
| Androgen receptor binding | + | 0.7627 | 76.27% |
| Thyroid receptor binding | + | 0.5668 | 56.68% |
| Glucocorticoid receptor binding | + | 0.7232 | 72.32% |
| Aromatase binding | + | 0.6410 | 64.10% |
| PPAR gamma | + | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.7928 | 79.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 99.55% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.45% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.38% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.44% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.72% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.82% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.10% | 94.80% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.29% | 92.97% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.43% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.82% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.48% | 95.83% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.24% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189521 |
| LOTUS | LTS0255327 |
| wikiData | Q104197276 |