[3,4,5-Triacetyloxy-6-[[5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 85883bc6-cea8-41f9-9606-c63317c77090 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [3,4,5-triacetyloxy-6-[[5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O16/c1-11(28)35-9-18-21(38-14(4)31)22(39-15(5)32)23(40-16(6)33)26(41-18)42-25-19-17(7-8-34-25)20(37-13(3)30)24-27(19,43-24)10-36-12(2)29/h17-26H,7-10H2,1-6H3 |
| InChI Key | GWWNRXWKRGWGMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O16 |
| Molecular Weight | 616.60 g/mol |
| Exact Mass | 616.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[[5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/918b59a0-8603-11ee-8843-9f16da9bb73f.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[[5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9289 | 92.89% |
| Caco-2 | - | 0.7814 | 78.14% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | + | 0.8166 | 81.66% |
| P-glycoprotein substrate | - | 0.7889 | 78.89% |
| CYP3A4 substrate | + | 0.6784 | 67.84% |
| CYP2C9 substrate | - | 0.8166 | 81.66% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.9234 | 92.34% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.8764 | 87.64% |
| CYP2C8 inhibition | - | 0.6697 | 66.97% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8690 | 86.90% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5508 | 55.08% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5562 | 55.62% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5072 | 50.72% |
| Acute Oral Toxicity (c) | III | 0.4594 | 45.94% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.5661 | 56.61% |
| Thyroid receptor binding | + | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.6653 | 66.53% |
| Aromatase binding | + | 0.6552 | 65.52% |
| PPAR gamma | + | 0.7048 | 70.48% |
| Honey bee toxicity | - | 0.7111 | 71.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7496 | 74.96% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.43% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.64% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 90.96% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.69% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.12% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.69% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.68% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.48% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.38% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.83% | 97.28% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.07% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.48% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
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 | 3593198 |
| LOTUS | LTS0212908 |
| wikiData | Q105022834 |