methyl (2S,3aR,7R,7aR)-2-carbamoyl-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
| Internal ID | 250e8585-a3d4-4b25-abe0-4faedd6ee2f8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | methyl (2S,3aR,7R,7aR)-2-carbamoyl-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate |
| SMILES (Canonical) | CC1(OC2C=C(CC(C2O1)O)C(=O)OC)C(=O)N |
| SMILES (Isomeric) | C[C@@]1(O[C@@H]2C=C(C[C@H]([C@H]2O1)O)C(=O)OC)C(=O)N |
| InChI | InChI=1S/C11H15NO6/c1-11(10(12)15)17-7-4-5(9(14)16-2)3-6(13)8(7)18-11/h4,6-8,13H,3H2,1-2H3,(H2,12,15)/t6-,7-,8-,11+/m1/s1 |
| InChI Key | SHAXHGRARCZUPJ-NKIIXMILSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H15NO6 |
| Molecular Weight | 257.24 g/mol |
| Exact Mass | 257.08993720 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9324 | 93.24% |
| Caco-2 | - | 0.6195 | 61.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4288 | 42.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9642 | 96.42% |
| P-glycoprotein inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein substrate | - | 0.7297 | 72.97% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.9276 | 92.76% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.8863 | 88.63% |
| CYP2C8 inhibition | - | 0.7760 | 77.60% |
| CYP inhibitory promiscuity | - | 0.9386 | 93.86% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4042 | 40.42% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7865 | 78.65% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5248 | 52.48% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5961 | 59.61% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4914 | 49.14% |
| Acute Oral Toxicity (c) | III | 0.5099 | 50.99% |
| Estrogen receptor binding | - | 0.6552 | 65.52% |
| Androgen receptor binding | - | 0.5931 | 59.31% |
| Thyroid receptor binding | - | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | - | 0.6889 | 68.89% |
| Aromatase binding | - | 0.7201 | 72.01% |
| PPAR gamma | - | 0.6488 | 64.88% |
| Honey bee toxicity | - | 0.8522 | 85.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8178 | 81.78% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.79% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.91% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.84% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.45% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.50% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90478227 |
| LOTUS | LTS0027079 |
| wikiData | Q105252805 |