[(6R)-6-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
| Internal ID | 8376176f-e15a-482a-b943-41b52971a590 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | [(6R)-6-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h17-25H,5-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,19+,20+,21-,22+,23+,24+,25+,26-,27+/m1/s1 |
| InChI Key | AJMFXAGYUGLAKA-PHJQTRAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H48O12S3 |
| Molecular Weight | 660.90 g/mol |
| Exact Mass | 660.23079048 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(6R)-6-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/fe557090-85c5-11ee-a085-c19aa3df7f73.jpg "2D Structure of [(6R)-6-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.06% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.68% | 85.31% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.88% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.07% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.49% | 98.05% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.23% | 92.98% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.09% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.50% | 95.93% |
| CHEMBL3921 | Q9Y251 | Heparanase | 88.75% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.23% | 93.18% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.21% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.26% | 96.43% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.01% | 96.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.99% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.48% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.12% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.94% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.74% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.22% | 97.29% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.04% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.32% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.00% | 94.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.85% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.83% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.82% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.48% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.29% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.88% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.61% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.57% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.35% | 91.11% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.23% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.04% | 97.14% |
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.
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| There are no matching plants. |
| PubChem | 21587740 |
| LOTUS | LTS0219891 |
| wikiData | Q104913265 |