Methyl 5-acetamido-3-(3-acetamido-4,5-diacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate
| Internal ID | a02c3238-098f-469c-af78-cef56156bcec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | methyl 5-acetamido-3-(3-acetamido-4,5-diacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-4-acetyloxy-6-methoxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36N2O16/c1-9(28)26-14-16(38-11(3)30)19(21(23(34)36-7)42-24(14)37-8)41-25-15(27-10(2)29)17(39-12(4)31)18(40-13(5)32)20(43-25)22(33)35-6/h14-21,24-25H,1-8H3,(H,26,28)(H,27,29) |
| InChI Key | PVDMDCLYHYSZQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36N2O16 |
| Molecular Weight | 620.60 g/mol |
| Exact Mass | 620.20648306 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.38 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6507 | 65.07% |
| Caco-2 | - | 0.7758 | 77.58% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6874 | 68.74% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8459 | 84.59% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8027 | 80.27% |
| P-glycoprotein inhibitior | + | 0.7906 | 79.06% |
| P-glycoprotein substrate | - | 0.8412 | 84.12% |
| CYP3A4 substrate | + | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.8410 | 84.10% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.9497 | 94.97% |
| CYP2C8 inhibition | - | 0.8516 | 85.16% |
| CYP inhibitory promiscuity | - | 0.7227 | 72.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8751 | 87.51% |
| Skin irritation | - | 0.8555 | 85.55% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | + | 0.5153 | 51.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3861 | 38.61% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.9425 | 94.25% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8675 | 86.75% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | + | 0.7781 | 77.81% |
| Androgen receptor binding | + | 0.5682 | 56.82% |
| Thyroid receptor binding | + | 0.6500 | 65.00% |
| Glucocorticoid receptor binding | + | 0.6717 | 67.17% |
| Aromatase binding | - | 0.5199 | 51.99% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.6796 | 67.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.7463 | 74.63% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.10% | 83.82% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.88% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.64% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.56% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.11% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.63% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.77% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.15% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.85% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.33% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85368457 |
| LOTUS | LTS0206592 |
| wikiData | Q105215408 |