2-methylaminobenzoyl 6-deoxy-alpha-L-talopyranoside
| Internal ID | 5419056a-a580-431d-b1ba-cfc6bc89e8c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=CC=CC=C2NC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CC=CC=C2NC)O)O)O |
| InChI | InChI=1S/C14H19NO6/c1-7-10(16)11(17)12(18)14(20-7)21-13(19)8-5-3-4-6-9(8)15-2/h3-7,10-12,14-18H,1-2H3/t7-,10+,11+,12+,14-/m0/s1 |
| InChI Key | XLGJBANZFAQPOK-VRSZZDHTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H19NO6 |
| Molecular Weight | 297.30 g/mol |
| Exact Mass | 297.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| ((2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate |
| [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate |
| RefChem:88249 |
| CHEMBL4128668 |
| CHEBI:207385 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6817 | 68.17% |
| Caco-2 | - | 0.5840 | 58.40% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4405 | 44.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein substrate | - | 0.8969 | 89.69% |
| CYP3A4 substrate | - | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.8904 | 89.04% |
| CYP2C19 inhibition | - | 0.7316 | 73.16% |
| CYP2D6 inhibition | - | 0.8146 | 81.46% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | + | 0.4912 | 49.12% |
| CYP inhibitory promiscuity | - | 0.6200 | 62.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.8135 | 81.35% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7208 | 72.08% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.6747 | 67.47% |
| Estrogen receptor binding | - | 0.5204 | 52.04% |
| Androgen receptor binding | - | 0.7634 | 76.34% |
| Thyroid receptor binding | + | 0.5845 | 58.45% |
| Glucocorticoid receptor binding | - | 0.6133 | 61.33% |
| Aromatase binding | - | 0.5766 | 57.66% |
| PPAR gamma | - | 0.6593 | 65.93% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4020 | 40.20% |
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 | 96.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.73% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.05% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.72% | 83.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.97% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.40% | 85.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.41% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.14% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132606954 |
| LOTUS | LTS0237391 |
| wikiData | Q105329959 |