[6,9a-bis(acetyloxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate
| Internal ID | 9dfbdb52-8209-4f83-b547-29e6c1112ca4 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [6,9a-bis(acetyloxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1C(CC3=C2COC3=O)OC(=O)C4=CC=CC=C4)COC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(CCCC2(C1C(CC3=C2COC3=O)OC(=O)C4=CC=CC=C4)COC(=O)C)C |
| InChI | InChI=1S/C26H30O8/c1-16(27)32-14-25(3)10-7-11-26(15-33-17(2)28)20-13-31-24(30)19(20)12-21(22(25)26)34-23(29)18-8-5-4-6-9-18/h4-6,8-9,21-22H,7,10-15H2,1-3H3 |
| InChI Key | ISPOIRCRAAHBEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [6,9a-bis(acetyloxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8a02bf00-85bd-11ee-959b-012d73b29df8.jpg "2D Structure of [6,9a-bis(acetyloxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5742 | 57.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7793 | 77.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8677 | 86.77% |
| P-glycoprotein inhibitior | + | 0.8674 | 86.74% |
| P-glycoprotein substrate | - | 0.6410 | 64.10% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.5441 | 54.41% |
| CYP2C9 inhibition | - | 0.7114 | 71.14% |
| CYP2C19 inhibition | - | 0.6005 | 60.05% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | - | 0.7450 | 74.50% |
| CYP2C8 inhibition | + | 0.5518 | 55.18% |
| CYP inhibitory promiscuity | - | 0.5998 | 59.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7088 | 70.88% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8166 | 81.66% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5468 | 54.68% |
| Acute Oral Toxicity (c) | III | 0.7306 | 73.06% |
| Estrogen receptor binding | + | 0.7337 | 73.37% |
| Androgen receptor binding | + | 0.6340 | 63.40% |
| Thyroid receptor binding | - | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | - | 0.5243 | 52.43% |
| PPAR gamma | + | 0.6233 | 62.33% |
| Honey bee toxicity | - | 0.8243 | 82.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.08% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.89% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.47% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.85% | 83.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.89% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.82% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.17% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.96% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5247128 |
| LOTUS | LTS0087644 |
| wikiData | Q105119701 |