16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
| Internal ID | 2ace7a0c-f18a-472b-b636-45fe00f29d63 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C38H60O13/c1-17-5-10-38(47-15-17)18(2)28-26(51-38)13-22-20-12-24(40)23-11-19(6-8-36(23,3)21(20)7-9-37(22,28)4)48-35-32(45)30(43)33(27(14-39)49-35)50-34-31(44)29(42)25(41)16-46-34/h17-23,25-35,39,41-45H,5-16H2,1-4H3 |
| InChI Key | QGPKYRSWNAOFJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O13 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.40339196 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/5cb2fbe0-85eb-11ee-aa0a-e939a9dd1dee.jpg "2D Structure of 16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-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 | 98.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.14% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.23% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.62% | 95.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.08% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.74% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.35% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.28% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.28% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.91% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.28% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.28% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.22% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.39% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.73% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.93% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.81% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.75% | 95.58% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.74% | 92.32% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.65% | 98.10% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.85% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 95.56% |
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 lebrunii |
| PubChem | 14376397 |
| LOTUS | LTS0095590 |
| wikiData | Q105220528 |