(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
| Internal ID | c4533d98-550b-481f-8e9c-54c9f70d44aa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H68O14/c1-18(2)23(51-35-32(46)30(44)25(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-24(29(43)28(38)22(42)15-39(27,34)47)52-36-33(49-7)31(45)26(48-6)17-50-36/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1 |
| InChI Key | XRPZNOLWSDIWHZ-CGMAEVTPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H68O14 |
| Molecular Weight | 760.90 g/mol |
| Exact Mass | 760.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/be12e080-8651-11ee-859d-a3921934a6c6.jpg "2D Structure of (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol")
| 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 | 97.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.27% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.03% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.94% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.50% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.53% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.85% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.02% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.11% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.61% | 97.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.79% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.68% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.83% | 97.14% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.80% | 95.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.37% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.99% | 92.78% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.57% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.05% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.42% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.38% | 93.18% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.15% | 95.83% |
| CHEMBL204 | P00734 | Thrombin | 83.00% | 96.01% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.69% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.41% | 96.43% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.29% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.58% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.33% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.01% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.68% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.11% | 92.98% |
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 | 162909864 |
| LOTUS | LTS0083560 |
| wikiData | Q105340654 |