[3,4,5-Triacetyloxy-6-[[5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | fb295783-64f4-4581-b903-90b3b0417866 |
| 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]dec-7-en-10-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(C4C3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(C4C3(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C27H34O16/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/h7-8,17-26H,9-10H2,1-6H3 |
| InChI Key | OSSHOTLYZGBYFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O16 |
| Molecular Weight | 614.50 g/mol |
| Exact Mass | 614.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.17 |
| 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]dec-7-en-10-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0707b3b0-85de-11ee-8093-9992175efd32.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[[5-acetyloxy-2-(acetyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.7933 | 79.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6569 | 65.69% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8163 | 81.63% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9377 | 93.77% |
| P-glycoprotein inhibitior | + | 0.8438 | 84.38% |
| P-glycoprotein substrate | - | 0.8033 | 80.33% |
| CYP3A4 substrate | + | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8802 | 88.02% |
| CYP2C9 inhibition | - | 0.9484 | 94.84% |
| CYP2C19 inhibition | - | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.8963 | 89.63% |
| CYP2C8 inhibition | - | 0.6878 | 68.78% |
| CYP inhibitory promiscuity | - | 0.7381 | 73.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5848 | 58.48% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.8923 | 89.23% |
| Skin irritation | - | 0.7191 | 71.91% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4434 | 44.34% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.5749 | 57.49% |
| skin sensitisation | - | 0.6186 | 61.86% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5563 | 55.63% |
| Acute Oral Toxicity (c) | III | 0.4443 | 44.43% |
| Estrogen receptor binding | + | 0.7993 | 79.93% |
| Androgen receptor binding | - | 0.4829 | 48.29% |
| Thyroid receptor binding | + | 0.5262 | 52.62% |
| Glucocorticoid receptor binding | + | 0.7070 | 70.70% |
| Aromatase binding | + | 0.6185 | 61.85% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.7463 | 74.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8609 | 86.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.01% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.14% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.79% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.21% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.10% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.72% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.63% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.00% | 90.00% |
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 | 4563068 |
| LOTUS | LTS0184638 |
| wikiData | Q105207414 |