alpha-C-Mannosyltryptophan
| Internal ID | f3a7a16d-4a19-401d-a5cb-869fa51669da |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=C(N2)C3C(C(C(C(O3)CO)O)O)O)CC(C(=O)O)N |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N |
| InChI | InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1 |
| InChI Key | CPXSBHKDEPPWIX-RAYCSJGISA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H22N2O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14270105 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| 2'-alpha-D-mannosyltryptophan |
| 2-(alpha-mannopyranosyl)-l-tryptophan |
| 180509-18-6 |
| (2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid |
| CPXSBHKDEPPWIX-RAYCSJGISA-N |
| Tryptophan 2-C-mannoside |
| 2'-tryptophan C-mannoside |
| 2'-alpha-mannosyltryptophan |
| SCHEMBL5972533 |
| 2'-alpha-mannosyl-L-tryptophan |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7971 | 79.71% |
| Caco-2 | - | 0.9185 | 91.85% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7829 | 78.29% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9111 | 91.11% |
| BSEP inhibitior | - | 0.7642 | 76.42% |
| P-glycoprotein inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein substrate | - | 0.8530 | 85.30% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.7613 | 76.13% |
| CYP3A4 inhibition | - | 0.9365 | 93.65% |
| CYP2C9 inhibition | - | 0.9085 | 90.85% |
| CYP2C19 inhibition | - | 0.9127 | 91.27% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.8318 | 83.18% |
| CYP2C8 inhibition | - | 0.5862 | 58.62% |
| CYP inhibitory promiscuity | - | 0.8520 | 85.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6504 | 65.04% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | - | 0.8194 | 81.94% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5795 | 57.95% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6523 | 65.23% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8687 | 86.87% |
| Acute Oral Toxicity (c) | III | 0.5341 | 53.41% |
| Estrogen receptor binding | - | 0.4889 | 48.89% |
| Androgen receptor binding | + | 0.5439 | 54.39% |
| Thyroid receptor binding | - | 0.5659 | 56.59% |
| Glucocorticoid receptor binding | + | 0.5895 | 58.95% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | + | 0.6140 | 61.40% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8636 | 86.36% |
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 | 97.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.35% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.19% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.41% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.91% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.04% | 88.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.23% | 91.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.05% | 83.82% |
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 | 10981970 |
| LOTUS | LTS0005765 |
| wikiData | Q104967834 |