(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 3e7c06df-1b8e-4092-aac9-f74e85fd9bb2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C(C)C1C(O1)C(C)(C2CCC3C2(CC=C4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)OS(=O)(=O)O)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC=C4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)OS(=O)(=O)O)C)O)C(C)C |
| InChI | InChI=1S/C34H54O13S/c1-15(2)16(3)27-29(45-27)34(6,40)23-8-7-19-18-14-22(47-48(41,42)43)21-13-17(9-11-32(21,4)20(18)10-12-33(19,23)5)44-31-26(37)24(35)25(36)28(46-31)30(38)39/h10,15-19,21-29,31,35-37,40H,7-9,11-14H2,1-6H3,(H,38,39)(H,41,42,43)/t16-,17+,18+,19+,21-,22+,23+,24+,25+,26-,27+,28+,29-,31-,32-,33+,34-/m1/s1 |
| InChI Key | JAZRDBHADHRPQW-POGDLBLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O13S |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.32851295 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d34a10d0-86fb-11ee-911a-8bddfbbf4807.jpg "2D Structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.41% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.02% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.26% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.73% | 95.93% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.08% | 94.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.70% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.64% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 85.62% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.29% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.38% | 92.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.87% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.57% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.96% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.87% | 94.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.81% | 97.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.13% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.80% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.73% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.46% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101713470 |
| LOTUS | LTS0101109 |
| wikiData | Q105124175 |