(2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | c89bd64a-df4d-4783-8b91-9f013de95a5e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64O14/c1-16-10-27(41)39(48-15-16)17(2)28-25(53-39)13-22-20-12-24(51-36-34(47)32(45)30(43)26(14-40)52-36)23-11-19(50-35-33(46)31(44)29(42)18(3)49-35)6-8-37(23,4)21(20)7-9-38(22,28)5/h16-36,40-47H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+,22+,23-,24+,25+,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1 |
| InChI Key | GUTNPKHCGTVDEB-MTCPIKMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O14 |
| Molecular Weight | 756.90 g/mol |
| Exact Mass | 756.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bbe66f90-8725-11ee-a0bd-b5324d0d3256.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.32% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.02% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.94% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.87% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.28% | 97.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.69% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.09% | 96.21% |
| CHEMBL204 | P00734 | Thrombin | 88.33% | 96.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.25% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.83% | 97.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.90% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.51% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.25% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.31% | 95.36% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.06% | 92.32% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.99% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.85% | 96.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.80% | 97.50% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.64% | 98.35% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.70% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.02% | 94.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.95% | 97.64% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.94% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.72% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44475823 |
| LOTUS | LTS0217577 |
| wikiData | Q105020499 |