(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | ac00c972-b8dc-4174-8de6-cc9be220217c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60O15/c1-16(2)12-19(41)13-17(3)24-27(43)28(44)25-21-7-6-18-14-20(8-10-38(18,4)22(21)9-11-39(24,25)5)51-37-34(31(47)30(46)33(53-37)35(49)50)54-36-32(48)29(45)26(42)23(15-40)52-36/h16-18,20-23,25-26,29-34,36-37,40,42-43,45-48H,6-15H2,1-5H3,(H,49,50)/t17-,18+,20+,21-,22+,23-,25+,26-,29+,30+,31+,32-,33+,34-,36+,37-,38+,39-/m1/s1 |
| InChI Key | NJQZTTWLTPKJRF-DPCHOMEHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C39H60O15 |
| Molecular Weight | 768.90 g/mol |
| Exact Mass | 768.39322120 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c2398860-85f6-11ee-861f-2f4d44137f95.jpg "2D Structure of (2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.71% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.69% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.38% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.34% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.58% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.88% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.92% | 92.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.47% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.91% | 82.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.46% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.35% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.14% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.05% | 95.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.92% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.29% | 93.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.23% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.13% | 100.00% |
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 | 44191572 |
| LOTUS | LTS0134831 |
| wikiData | Q105180275 |