(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 7ffa85bc-fe15-4717-bea1-a9d6c021dd35 |
| 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,8R,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H56O13S/c1-16(2)7-6-10-33(5,40)28-22(34)15-20-18-14-23(46-47(41,42)43)21-13-17(8-11-31(21,3)19(18)9-12-32(20,28)4)44-30-26(37)24(35)25(36)27(45-30)29(38)39/h16-28,30,34-37,40H,6-15H2,1-5H3,(H,38,39)(H,41,42,43)/t17-,18+,19-,20-,21+,22-,23-,24-,25-,26+,27-,28-,30+,31+,32-,33-/m0/s1 |
| InChI Key | AGWPXBZIMIQYQW-FWVCQBOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H56O13S |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.34416301 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/225cb410-865b-11ee-a78c-8de021e20f1b.jpg "2D Structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 | 99.87% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.08% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.04% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.57% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.10% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.08% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.09% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.73% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.38% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.34% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.33% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.83% | 97.29% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.42% | 95.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.04% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.15% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.77% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.41% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.22% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.95% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.91% | 92.98% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.75% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.64% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.13% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.13% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.91% | 94.66% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.73% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.52% | 97.64% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.39% | 96.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.93% | 95.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.81% | 82.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.53% | 97.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.50% | 89.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.55% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.51% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.43% | 96.95% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10604681 |
| LOTUS | LTS0228307 |
| wikiData | Q104912074 |