[3,6,8,14-tetrahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate
| Internal ID | 342166a1-b93b-4d06-814a-d8c0c77e6a28 |
| 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 | [3,6,8,14-tetrahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1CC(C2(C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(CCC=C(C)CO)C1CC(C2(C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)OS(=O)(=O)O |
| InChI | InChI=1S/C27H46O9S/c1-16(15-28)6-5-7-17(2)19-13-23(36-37(33,34)35)27(32)25(19,4)11-9-22-24(3)10-8-18(29)12-20(24)21(30)14-26(22,27)31/h6,17-23,28-32H,5,7-15H2,1-4H3,(H,33,34,35) |
| InChI Key | IHMGTTNKQOBQFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O9S |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.28625421 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [3,6,8,14-tetrahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/7e1b68e0-85fc-11ee-8b9c-e31d9b8b2751.jpg "2D Structure of [3,6,8,14-tetrahydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-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 | 98.00% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.32% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.29% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.22% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.43% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.45% | 93.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.92% | 96.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.03% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.87% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.25% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.64% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.49% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.93% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.75% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.25% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.04% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.93% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.66% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.00% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.96% | 97.25% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.77% | 95.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.68% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.40% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.31% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.12% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.78% | 95.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.71% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.25% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.10% | 99.18% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.93% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.61% | 94.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.65% | 95.83% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.64% | 98.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.54% | 97.47% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.88% | 92.98% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.85% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.85% | 95.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.10% | 99.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.52% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836621 |
| LOTUS | LTS0079851 |
| wikiData | Q105113128 |