6-Deoxy-alpha-l-talopyranose 1-(6-chloro-1h-indole-3-carboxylate)
| Internal ID | b13cf94f-a96c-4910-bfe0-ec90e86fa6d4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 6-chloro-1H-indole-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16ClNO6/c1-6-11(18)12(19)13(20)15(22-6)23-14(21)9-5-17-10-4-7(16)2-3-8(9)10/h2-6,11-13,15,17-20H,1H3/t6-,11+,12+,13+,15-/m0/s1 |
| InChI Key | BBKPPKNOPCGYQN-KPXRPKJJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16ClNO6 |
| Molecular Weight | 341.74 g/mol |
| Exact Mass | 341.0666149 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9359 | 93.59% |
| Caco-2 | + | 0.4939 | 49.39% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4624 | 46.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5968 | 59.68% |
| P-glycoprotein inhibitior | - | 0.8726 | 87.26% |
| P-glycoprotein substrate | - | 0.8263 | 82.63% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.8094 | 80.94% |
| CYP2C9 inhibition | - | 0.8859 | 88.59% |
| CYP2C19 inhibition | - | 0.6588 | 65.88% |
| CYP2D6 inhibition | - | 0.8022 | 80.22% |
| CYP1A2 inhibition | + | 0.5696 | 56.96% |
| CYP2C8 inhibition | + | 0.6273 | 62.73% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8457 | 84.57% |
| Carcinogenicity (trinary) | Danger | 0.4948 | 49.48% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5855 | 58.55% |
| Micronuclear | + | 0.6874 | 68.74% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8095 | 80.95% |
| Acute Oral Toxicity (c) | III | 0.4836 | 48.36% |
| Estrogen receptor binding | + | 0.5896 | 58.96% |
| Androgen receptor binding | - | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.6407 | 64.07% |
| Aromatase binding | + | 0.7392 | 73.92% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6209 | 62.09% |
| Fish aquatic toxicity | + | 0.8150 | 81.50% |
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 | 97.88% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.80% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.45% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.42% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.23% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.95% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.23% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.01% | 83.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.91% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.82% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.35% | 95.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.75% | 97.88% |
| CHEMBL1293289 | P25440 | Bromodomain-containing protein 2 | 82.87% | 86.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.29% | 85.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.05% | 95.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.32% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
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 | 139593828 |
| LOTUS | LTS0089860 |
| wikiData | Q104922817 |