[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3-disulfooxy-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 | 83cc9808-b568-4c66-afdb-bfee1a29e8da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3-disulfooxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h6,8,16-25H,7,9-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b8-6+/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1 |
| InChI Key | IIZURXGMQVVTPL-WXLDJKQTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46O12S3 |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.21514042 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3-disulfooxy-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/b7882590-8586-11ee-a219-ffda79bca4dd.jpg "2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3-disulfooxy-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.36% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.11% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.22% | 95.93% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.23% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.71% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.62% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.48% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.47% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.36% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.92% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.25% | 99.18% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.56% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.87% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.68% | 91.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.67% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.54% | 94.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.51% | 95.58% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.07% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.97% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.84% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.45% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.42% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.16% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.90% | 90.17% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.48% | 96.25% |
| CHEMBL204 | P00734 | Thrombin | 80.38% | 96.01% |
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 | 163056072 |
| LOTUS | LTS0075487 |
| wikiData | Q105113852 |