Mycaloside I
| Internal ID | 8bbc4ae9-207a-4070-b07d-d6352b955b3e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(3S,5S,9R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(E,2R)-7-hydroxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H86O22/c1-22(2)24(12-15-53)7-6-23(3)29-17-30(57)35-27-9-8-25-16-26(10-13-51(25,4)28(27)11-14-52(29,35)5)68-50-43(66)46(45(34(20-56)71-50)73-49-41(64)39(62)37(60)33(19-55)70-49)74-47-42(65)44(31(58)21-67-47)72-48-40(63)38(61)36(59)32(18-54)69-48/h9,12,22-23,25-26,28-50,53-66H,6-8,10-11,13-21H2,1-5H3/b24-12+/t23-,25+,26+,28+,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+,50-,51+,52-/m1/s1 |
| InChI Key | ABYXWVPLFNUJSN-LWCUDVJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H86O22 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | -0.90 |
| (-)-Mycaloside I |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.07% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.84% | 95.93% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.83% | 94.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.12% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.97% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.71% | 95.92% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.94% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.54% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.63% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.57% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.88% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.43% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.25% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.44% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.43% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.12% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.72% | 94.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.59% | 93.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.22% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.60% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.87% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.66% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.01% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163103318 |
| LOTUS | LTS0110499 |
| wikiData | Q104908952 |