[6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate
| Internal ID | 5fb1b17a-25f0-4e7c-b0d3-d439cfe211ea |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O6/c1-15(25)29-14-23(2)10-7-11-24(3)18-13-28-22(27)17(18)12-19(20(23)24)30-21(26)16-8-5-4-6-9-16/h4-6,8-9,17-20H,7,10-14H2,1-3H3 |
| InChI Key | BSWUIXDTVUMMOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/09c97490-863d-11ee-9b96-5d62a5762371.jpg "2D Structure of [6-(acetyloxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6284 | 62.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7310 | 73.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7714 | 77.14% |
| P-glycoprotein inhibitior | + | 0.7828 | 78.28% |
| P-glycoprotein substrate | - | 0.6196 | 61.96% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.7128 | 71.28% |
| CYP2C9 inhibition | - | 0.6024 | 60.24% |
| CYP2C19 inhibition | + | 0.5618 | 56.18% |
| CYP2D6 inhibition | - | 0.9096 | 90.96% |
| CYP1A2 inhibition | - | 0.9090 | 90.90% |
| CYP2C8 inhibition | + | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.7665 | 76.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6150 | 61.50% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.8371 | 83.71% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8284 | 82.84% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.9220 | 92.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7189 | 71.89% |
| Acute Oral Toxicity (c) | III | 0.6903 | 69.03% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.6278 | 62.78% |
| Thyroid receptor binding | - | 0.4877 | 48.77% |
| Glucocorticoid receptor binding | + | 0.6216 | 62.16% |
| Aromatase binding | + | 0.6157 | 61.57% |
| PPAR gamma | + | 0.5550 | 55.50% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 97.15% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.04% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.66% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.82% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 87.74% | 97.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.88% | 91.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.92% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.74% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.12% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.75% | 91.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.04% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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 | 162916062 |
| LOTUS | LTS0170935 |
| wikiData | Q104945449 |