[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-indole-3-carboxylate
| Internal ID | f5976ed9-8871-4e50-abb5-76960481ad4a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-indole-3-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=CNC3=CC=CC=C32)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CNC3=CC=CC=C32)O)O)O |
| InChI | InChI=1S/C15H17NO6/c1-7-11(17)12(18)13(19)15(21-7)22-14(20)9-6-16-10-5-3-2-4-8(9)10/h2-7,11-13,15-19H,1H3/t7-,11-,12+,13+,15-/m0/s1 |
| InChI Key | WYHZXWVOPHPMGI-DZOQIGGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17NO6 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-indole-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r4r5r6s-345-trihydroxy-6-methyloxan-2-yl-1h-indole-3-carboxylate.jpg "2D Structure of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-indole-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8536 | 85.36% |
| Caco-2 | - | 0.6087 | 60.87% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4940 | 49.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8804 | 88.04% |
| P-glycoprotein inhibitior | - | 0.8786 | 87.86% |
| P-glycoprotein substrate | - | 0.8716 | 87.16% |
| CYP3A4 substrate | + | 0.6097 | 60.97% |
| CYP2C9 substrate | + | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.8128 | 81.28% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.6570 | 65.70% |
| CYP2D6 inhibition | - | 0.8408 | 84.08% |
| CYP1A2 inhibition | + | 0.5713 | 57.13% |
| CYP2C8 inhibition | + | 0.4784 | 47.84% |
| CYP inhibitory promiscuity | - | 0.6391 | 63.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4691 | 46.91% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.6386 | 63.86% |
| Skin irritation | - | 0.8263 | 82.63% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5820 | 58.20% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8700 | 87.00% |
| Acute Oral Toxicity (c) | III | 0.5042 | 50.42% |
| Estrogen receptor binding | - | 0.4936 | 49.36% |
| Androgen receptor binding | - | 0.6828 | 68.28% |
| Thyroid receptor binding | + | 0.6263 | 62.63% |
| Glucocorticoid receptor binding | + | 0.5910 | 59.10% |
| Aromatase binding | + | 0.6373 | 63.73% |
| PPAR gamma | - | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4241 | 42.41% |
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 | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.01% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.36% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.22% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.04% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.80% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.39% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.65% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.69% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.17% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10757094 |
| LOTUS | LTS0261314 |
| wikiData | Q105322221 |