[(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
| Internal ID | 49994e4c-7d20-4c9c-bec7-1ddfc4a41619 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | JKUSPYUETNXNRO-KRHYOPANSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H48O9S |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.30190428 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/f9936c90-83c4-11ee-b124-0da38da8b68a.jpg "2D Structure of [(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] 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 | 97.03% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.12% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.11% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.53% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.50% | 98.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.68% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.18% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.08% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.07% | 97.29% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.80% | 95.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.88% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.50% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.91% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.26% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.05% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.84% | 92.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.73% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.32% | 97.93% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.06% | 95.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.89% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.80% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.80% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.26% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.76% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.46% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 93.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.71% | 99.18% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.79% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15703435 |
| LOTUS | LTS0127981 |
| wikiData | Q105130534 |