(20r,24r,25s,22e)-3-O-(2,4-di-O-methyl-beta-d-xylopyranosyl)-24-methyl-5alpha-cholest-22-ene-3beta,4beta,6beta,8,15alpha,26-hexaol
| Internal ID | e6e0b9e5-a3ab-4f15-88c7-16ba1e8ca9d1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-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) | CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)OC)O)OC)C)O)O)C)O |
| SMILES (Isomeric) | C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)OC)O)OC)C)O)O)C)O |
| InChI | InChI=1S/C35H60O10/c1-18(20(3)16-36)8-9-19(2)21-14-22(37)31-33(21,4)13-11-26-34(5)12-10-24(28(39)27(34)23(38)15-35(26,31)41)45-32-30(43-7)29(40)25(42-6)17-44-32/h8-9,18-32,36-41H,10-17H2,1-7H3/b9-8+/t18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35+/m1/s1 |
| InChI Key | AXKJLGQGOWRRQS-IBUYGYLESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H60O10 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 99.23% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.97% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.40% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.62% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.60% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.58% | 97.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.31% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.50% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.62% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.99% | 88.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.59% | 97.28% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.53% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.43% | 92.98% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.26% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.01% | 96.77% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.36% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.71% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.48% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.12% | 95.36% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.96% | 98.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.16% | 96.43% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.02% | 89.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.96% | 95.83% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.64% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.23% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.09% | 95.00% |
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 | 129756723 |
| LOTUS | LTS0073318 |
| wikiData | Q104920614 |