(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
| Internal ID | a0322539-4b7c-4d2b-a605-f3ce6bd5a92e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60O15/c1-16-9-27(43)39(49-15-16)17(2)28-23(54-39)11-22-20-6-5-18-10-19(7-8-37(18,3)21(20)12-26(42)38(22,28)4)50-35-33(48)31(46)34(25(14-41)52-35)53-36-32(47)30(45)29(44)24(13-40)51-36/h5,16-17,19-25,27-36,40-41,43-48H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24-,25-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+/m1/s1 |
| InChI Key | HNPVIUNRRSINTG-GPQZLPFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H60O15 |
| Molecular Weight | 768.90 g/mol |
| Exact Mass | 768.39322120 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/e1d630b0-864e-11ee-8963-a150e1cb5067.jpg "2D Structure of (1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one")
| 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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.06% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.90% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.56% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.09% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.87% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.77% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.52% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.81% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.32% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.40% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.95% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.36% | 94.73% |
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.
| Polygonatum kingianum |
| PubChem | 162997260 |
| LOTUS | LTS0125924 |
| wikiData | Q105031016 |