[9a-(acetyloxymethyl)-6-(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate
| Internal ID | 5f930302-4df9-4316-b072-a87a1d5eff2c |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [9a-(acetyloxymethyl)-6-(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC(=O)OCC12CCCC(C1C(CC3=C2COC3=O)OC(=O)C4=CC=C(C=C4)O)(C)CO |
| SMILES (Isomeric) | CC(=O)OCC12CCCC(C1C(CC3=C2COC3=O)OC(=O)C4=CC=C(C=C4)O)(C)CO |
| InChI | InChI=1S/C24H28O8/c1-14(26)31-13-24-9-3-8-23(2,12-25)20(24)19(10-17-18(24)11-30-22(17)29)32-21(28)15-4-6-16(27)7-5-15/h4-7,19-20,25,27H,3,8-13H2,1-2H3 |
| InChI Key | OSJNWDRTTGIQSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O8 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [9a-(acetyloxymethyl)-6-(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/208e1690-84e6-11ee-b48f-1d7deaef6694.jpg "2D Structure of [9a-(acetyloxymethyl)-6-(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.6308 | 63.08% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8808 | 88.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7669 | 76.69% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5592 | 55.92% |
| BSEP inhibitior | + | 0.6766 | 67.66% |
| P-glycoprotein inhibitior | + | 0.6418 | 64.18% |
| P-glycoprotein substrate | + | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | + | 0.5968 | 59.68% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | - | 0.7151 | 71.51% |
| CYP2D6 inhibition | - | 0.8456 | 84.56% |
| CYP1A2 inhibition | - | 0.5695 | 56.95% |
| CYP2C8 inhibition | + | 0.7474 | 74.74% |
| CYP inhibitory promiscuity | - | 0.5358 | 53.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5327 | 53.27% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.7136 | 71.36% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4592 | 45.92% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6487 | 64.87% |
| Acute Oral Toxicity (c) | III | 0.5807 | 58.07% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | - | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.7149 | 71.49% |
| Aromatase binding | + | 0.5867 | 58.67% |
| PPAR gamma | + | 0.5799 | 57.99% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.49% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.07% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.48% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.86% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.83% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.06% | 97.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
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 | 139584551 |
| LOTUS | LTS0207326 |
| wikiData | Q77371309 |