Spirostan-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]-[hexopyranosyl-(1->6)]hexopyranoside
| Internal ID | 001042b6-5ff2-4ee9-8488-b459ae74732d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3 |
| InChI Key | DLUTTXMPJCVUFR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C51H84O22 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | 0.10 |
| DTXSID30940622 |
| NSC106552 |
| spirostan-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]-[hexopyranosyl-(1->6)]hexopyranoside |
| .beta.-D-Glucopyranoside,5.beta.,25S)-spirostan-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.4)-O-[.beta.-D-glucopyranosyl-(1.fwdarw.2)]-O-[.beta.-D-glucopyranosyl-(1.fwdarw.6)]- |
![2D Structure of Spirostan-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]-[hexopyranosyl-(1->6)]hexopyranoside](https://plantaedb.com/storage/docs/compounds/2023/11/28868be0-86a1-11ee-a1ed-7182a1ef0c88.jpg "2D Structure of Spirostan-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]-[hexopyranosyl-(1->6)]hexopyranoside")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.17% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.15% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.62% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.38% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.74% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.79% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.65% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.24% | 97.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.04% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.56% | 92.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.72% | 97.31% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.58% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.07% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.92% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.47% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.83% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.02% | 95.58% |
| CHEMBL204 | P00734 | Thrombin | 84.43% | 96.01% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.20% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.90% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.39% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.30% | 93.04% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.13% | 86.92% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.07% | 93.10% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.85% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.55% | 91.49% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.48% | 92.32% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.46% | 100.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.51% | 96.67% |
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.
| Smilax aristolochiifolia |
| Smilax ornata |
| PubChem | 267359 |
| LOTUS | LTS0102637 |
| wikiData | Q104984714 |