[3,4,5,7,8,14,15-Heptahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 4f44e468-c00d-4a5f-9290-bba057b1ebf6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [3,4,5,7,8,14,15-heptahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O12S/c1-14(13-28)6-5-7-15(2)16-12-19(30)27(35)23(16,3)11-9-18-24(4)10-8-17(29)20(31)26(24,34)22(39-40(36,37)38)21(32)25(18,27)33/h6,15-22,28-35H,5,7-13H2,1-4H3,(H,36,37,38) |
| InChI Key | GCQQTCLMOWMEPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O12S |
| Molecular Weight | 594.70 g/mol |
| Exact Mass | 594.27099807 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [3,4,5,7,8,14,15-Heptahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/67e32200-82f3-11ee-94f9-87c2bd2122b8.jpg "2D Structure of [3,4,5,7,8,14,15-Heptahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.55% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.84% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.81% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.76% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.57% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.59% | 82.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.48% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.14% | 91.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.69% | 96.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.40% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.28% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.24% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.43% | 96.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.88% | 95.58% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.56% | 95.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.56% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.50% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.72% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.49% | 95.83% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.42% | 92.78% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.18% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.03% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836623 |
| LOTUS | LTS0078699 |
| wikiData | Q105006420 |