(3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-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 | 6e1549b4-48a1-4d65-bec2-b611177a1a31 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-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/C33H58O10/c1-16(2)19(34)8-7-17(3)18-13-20(35)29-31(18,4)12-10-24-32(5)11-9-23(27(39)25(32)21(36)14-33(24,29)40)43-30-28(41-6)26(38)22(37)15-42-30/h16-30,34-40H,7-15H2,1-6H3/t17-,18-,19+,20+,21-,22-,23+,24-,25+,26+,27+,28-,29-,30+,31-,32-,33+/m1/s1 |
| InChI Key | TXEXZAALQINQHH-NZJGZNCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H58O10 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-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/2023/11/03b54620-878d-11ee-8426-cffc17fb9c21.jpg "2D Structure of (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.17% | 95.58% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.57% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.45% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 94.58% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.12% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.16% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.65% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.30% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.03% | 96.77% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.41% | 97.93% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.38% | 95.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.79% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.34% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.06% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.08% | 91.07% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.03% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.69% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.02% | 92.88% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.46% | 92.78% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.38% | 99.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.23% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.18% | 95.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.98% | 93.18% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.95% | 92.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.74% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.17% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.68% | 89.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.60% | 92.98% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.42% | 92.86% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.35% | 93.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.34% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.04% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163042930 |
| LOTUS | LTS0110370 |
| wikiData | Q105266697 |