[17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | e9200bf0-7962-47f2-af33-3b9fcf2f2444 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H92O27S/c1-21(2)10-13-34(57)56(9,69)33-12-11-28-27-19-31(30-18-26(83-84(70,71)72)14-16-54(30,7)29(27)15-17-55(28,33)8)78-51-45(68)46(38(61)25(6)76-51)80-52-47(81-49-43(66)40(63)35(58)22(3)74-49)39(62)32(20-73-52)79-53-48(42(65)37(60)24(5)77-53)82-50-44(67)41(64)36(59)23(4)75-50/h10,15,22-28,30-53,57-69H,11-14,16-20H2,1-9H3,(H,70,71,72) |
| InChI Key | BNYNQBSWZODSGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H92O27S |
| Molecular Weight | 1229.40 g/mol |
| Exact Mass | 1228.55466883 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/41dc7400-862d-11ee-a36d-4b7b60eed4b0.jpg "2D Structure of [17-(2,3-dihydroxy-6-methylhept-5-en-2-yl)-6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.78% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.91% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.58% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.27% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.06% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.76% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.84% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.19% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.09% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.83% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.94% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.82% | 97.36% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.77% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.37% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.01% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.77% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.00% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.30% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.13% | 91.24% |
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compound!
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| PubChem | 176584 |
| LOTUS | LTS0081518 |
| wikiData | Q104939093 |