S-methyl 2-[3-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate
| Internal ID | ad52bf5d-ea4a-467d-ab81-cb1021fa1eac |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | S-methyl 2-[3-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)O)C)C8CC9(C(OC(O8)(O9)C(C(=O)SC)O)(C)C)C |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)O)C)C8CC9(C(OC(O8)(O9)C(C(=O)SC)O)(C)C)C |
| InChI | InChI=1S/C44H70O19S/c1-17(22-14-41(5)39(2,3)62-44(61-22,63-41)34(53)36(54)64-7)19-8-9-20-26-21(10-11-40(19,20)4)42(6)25(46)12-18(13-43(42,55)35-33(26)60-35)57-38-32(52)30(50)28(48)24(59-38)16-56-37-31(51)29(49)27(47)23(15-45)58-37/h17-35,37-38,45-53,55H,8-16H2,1-7H3 |
| InChI Key | RVOYZIGGQXOALD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O19S |
| Molecular Weight | 935.10 g/mol |
| Exact Mass | 934.42320117 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of S-methyl 2-[3-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate](https://plantaedb.com/storage/docs/compounds/2023/11/83601e00-82ad-11ee-809d-c143da657221.jpg "2D Structure of S-methyl 2-[3-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.92% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.52% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.51% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.42% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.37% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.25% | 92.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.01% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.83% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.04% | 85.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.79% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.56% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.71% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.42% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.55% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.15% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.08% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.79% | 92.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.01% | 94.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.39% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.81% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.15% | 82.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.04% | 97.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.92% | 89.05% |
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 | 163014983 |
| LOTUS | LTS0119657 |
| wikiData | Q105246169 |