methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate
| Internal ID | 73c28826-61ed-4dff-a18d-ca8d2de9a9b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate |
| SMILES (Canonical) | CC(CCCC(C)C1CC(C2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)OS(=O)(=O)OC)CO |
| SMILES (Isomeric) | C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)OS(=O)(=O)OC)CO |
| InChI | InChI=1S/C28H50O8S/c1-17(16-29)7-6-8-18(2)22-14-23(36-37(33,34)35-5)25-20-13-24(31)28(32)15-19(30)9-12-27(28,4)21(20)10-11-26(22,25)3/h17-25,29-32H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-/m0/s1 |
| InChI Key | BJEGXUXAAHPJOD-RRFGYMDUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O8S |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.32263972 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e9527cf0-87cb-11ee-807f-efca628d3a3c.jpg "2D Structure of methyl [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.81% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.08% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.31% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.55% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.09% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.91% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.77% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.18% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.95% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.86% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.63% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.87% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.43% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.73% | 97.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.54% | 93.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.46% | 92.88% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.87% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.46% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.45% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.45% | 94.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.41% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.27% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.88% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.83% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.56% | 96.77% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.52% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.05% | 92.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.47% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.96% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.67% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.99% | 98.05% |
| CHEMBL204 | P00734 | Thrombin | 80.85% | 96.01% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.36% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.34% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163040201 |
| LOTUS | LTS0125660 |
| wikiData | Q104937005 |