(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethyl-16-[(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]-15,18,19-triol
| Internal ID | 72fb574d-3588-46c9-bf84-96bebd825039 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethyl-16-[(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]-15,18,19-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O11/c1-15-5-8-33(41-14-15)16(2)25-21(44-33)10-19-17-9-24(36)32(40)12-22(42-29-28(39)27(38)26(37)23(13-34)43-29)20(35)11-31(32,4)18(17)6-7-30(19,25)3/h15-29,34-40H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31-,32+,33-/m1/s1 |
| InChI Key | MXHMTWCVIFPBRJ-NPOLDFOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O11 |
| Molecular Weight | 626.80 g/mol |
| Exact Mass | 626.36661253 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethyl-16-[(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]-15,18,19-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0dc3a9c0-86c4-11ee-a5c7-293da0f4c591.jpg "2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethyl-16-[(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]-15,18,19-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.93% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.29% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.91% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.03% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.99% | 85.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.86% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.97% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.60% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.94% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 88.47% | 96.01% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.71% | 97.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.90% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.25% | 92.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.19% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.14% | 98.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.07% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.24% | 90.17% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.11% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.82% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.15% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.98% | 96.95% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 83.57% | 96.67% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.75% | 97.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.91% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.87% | 94.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.70% | 97.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.67% | 95.83% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.96% | 97.28% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.17% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.13% | 92.32% |
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.
| Allium stipitatum |
| PubChem | 162881436 |
| LOTUS | LTS0133833 |
| wikiData | Q105174136 |