[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3S,6R)-2-methyl-6-[(3S,5R,6S,10S,13R,15S,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
| Internal ID | 1da2ffe8-d172-493a-a53a-34014aefe804 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3S,6R)-2-methyl-6-[(3S,5R,6S,10S,13R,15S,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H56O12S/c1-16(2)23(43-29-27(37)26(36)24(15-42-29)44-45(39,40)41)7-6-17(3)19-13-21(34)28-31(19,5)11-9-25-30(4)10-8-18(33)12-20(30)22(35)14-32(25,28)38/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41)/t17-,18+,19-,20+,21+,22+,23+,24-,25?,26+,27-,28?,29+,30+,31-,32?/m1/s1 |
| InChI Key | VGHGFGYNBMODKC-GNBUFLEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H56O12S |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.34924839 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3S,6R)-2-methyl-6-[(3S,5R,6S,10S,13R,15S,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/8810a980-855a-11ee-b5ff-25fa431e82ee.jpg "2D Structure of [(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3S,6R)-2-methyl-6-[(3S,5R,6S,10S,13R,15S,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.92% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.50% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.96% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.97% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 91.70% | 96.01% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.24% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.17% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.31% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.26% | 97.14% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 88.30% | 93.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.18% | 93.18% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.13% | 92.78% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.41% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.81% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.50% | 91.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.38% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.00% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.96% | 96.38% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.46% | 99.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.33% | 90.71% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.10% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.67% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.85% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.81% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.75% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.32% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.00% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.99% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.78% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.39% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.19% | 100.00% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.04% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.72% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 3037718 |
| LOTUS | LTS0084937 |
| wikiData | Q105285809 |