(3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
| Internal ID | a4643d77-c08f-4a75-86f0-0afda9f6cb9d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H68O14/c1-19(2)21(11-14-51-36-33(48)30(45)26(17-41)54-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(42)16-40(27,35)49)53-37-34(50-6)29(44)25(43)18-52-37/h15,19-22,24-37,41-49H,7-14,16-18H2,1-6H3/t20-,21-,22+,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40+/m1/s1 |
| InChI Key | PELCRPYRGYHBOK-QGXQIKLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H68O14 |
| Molecular Weight | 773.00 g/mol |
| Exact Mass | 772.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/20c10300-86eb-11ee-b8db-6b763dcd41b9.jpg "2D Structure of (3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-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 | 98.16% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.07% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.52% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.91% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.59% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.33% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.10% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.15% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.16% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.65% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.43% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.26% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.89% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.79% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.67% | 95.83% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.51% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.16% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.86% | 92.62% |
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 | 163013588 |
| LOTUS | LTS0216302 |
| wikiData | Q105207164 |