[3,4,5-Triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | e3ad633f-9f98-4746-975f-db0cb2b21f73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3,4,5-triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H50O24/c1-15(40)50-12-25-29(53-18(4)43)31(55-20(6)45)33(57-22(8)47)37(59-25)61-28-24-10-11-49-36(27(24)39(35(28)63-39)14-52-17(3)42)62-38-34(58-23(9)48)32(56-21(7)46)30(54-19(5)44)26(60-38)13-51-16(2)41/h10-11,24-38H,12-14H2,1-9H3 |
| InChI Key | DCQKGDXECXRSIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H50O24 |
| Molecular Weight | 902.80 g/mol |
| Exact Mass | 902.26920246 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.63 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/13f17e30-868c-11ee-8326-cfce38dcc72e.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[[2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.8446 | 84.46% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6569 | 65.69% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9465 | 94.65% |
| P-glycoprotein inhibitior | + | 0.8028 | 80.28% |
| P-glycoprotein substrate | - | 0.7878 | 78.78% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| 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 | - | 0.6801 | 68.01% |
| 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 | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.7191 | 71.91% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3903 | 39.03% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.5874 | 58.74% |
| skin sensitisation | - | 0.6186 | 61.86% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6223 | 62.23% |
| Acute Oral Toxicity (c) | III | 0.4443 | 44.43% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.5977 | 59.77% |
| Thyroid receptor binding | + | 0.5149 | 51.49% |
| Glucocorticoid receptor binding | + | 0.7543 | 75.43% |
| Aromatase binding | + | 0.6566 | 65.66% |
| PPAR gamma | + | 0.7363 | 73.63% |
| Honey bee toxicity | - | 0.7107 | 71.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 95.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.00% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.78% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.65% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.32% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.74% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.11% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.12% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.64% | 94.80% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.61% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
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 | 162941650 |
| LOTUS | LTS0168863 |
| wikiData | Q104975780 |