[(2S,3S,5S,6S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(1R)-1,4,5,5-tetramethylheptyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 9456ce50-6a27-48f5-a33b-a1f8b12e85ea |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(2S,3S,5S,6S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | CCC(C)(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C |
| SMILES (Isomeric) | CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C |
| InChI | InChI=1S/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19?,20?,21-,22?,23?,24-,25+,26+,27+,29-,30-/m1/s1 |
| InChI Key | XUMJIMYIZJLITA-UJVRQRNQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H54O12S3 |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.27774067 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 7.10 |
| [(2S,3S,5S,6S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(1R)-1,4,5,5-tetramethylheptyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| 25-Ethyl-24-methylcholestane-2,3,6-triol, tris(hydrogen sulfate), trisodium salt (2.beta.,3.alpha.,6.alpha.) |
![2D Structure of [(2S,3S,5S,6S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(1R)-1,4,5,5-tetramethylheptyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/029e35b0-86f2-11ee-a703-31d45c3358a5.jpg "2D Structure of [(2S,3S,5S,6S,10R,13R,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(1R)-1,4,5,5-tetramethylheptyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| 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 | 99.58% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 97.28% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.93% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.30% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 90.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.02% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.90% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.06% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.94% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.70% | 91.03% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.18% | 92.68% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.98% | 96.43% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.95% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.69% | 93.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.83% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.69% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.15% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.32% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.19% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.08% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.67% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.41% | 99.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.09% | 98.05% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.04% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.04% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.78% | 96.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.92% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.77% | 95.93% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.60% | 88.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.07% | 95.71% |
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.
| Akebia quinata |
| Akebia trifoliata |
| Avicennia marina |
| PubChem | 455339 |
| LOTUS | LTS0077928 |
| wikiData | Q105029382 |