2-[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]-3'-yl]oxyoxane-3,4,5-triol
| Internal ID | fbca14c5-aa85-40ee-9844-0bfb9e659c8e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[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]-3'-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1)OC9C(C(C(CO9)O)O)O |
| SMILES (Isomeric) | CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1)OC9C(C(C(CO9)O)O)O |
| InChI | InChI=1S/C43H70O17/c1-18-11-29(58-38-34(50)31(47)25(45)16-53-38)43(55-15-18)19(2)30-27(60-43)13-24-22-6-5-20-12-21(7-9-41(20,3)23(22)8-10-42(24,30)4)56-40-36(52)33(49)37(28(14-44)57-40)59-39-35(51)32(48)26(46)17-54-39/h18-40,44-52H,5-17H2,1-4H3 |
| InChI Key | USMBFZKNGNJGSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H70O17 |
| Molecular Weight | 859.00 g/mol |
| Exact Mass | 858.46130076 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 2-[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]-3'-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ef8cd2e0-880e-11ee-95b0-19e69f59e1f6.jpg "2D Structure of 2-[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]-3'-yl]oxyoxane-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.03% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.85% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.48% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 94.92% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.07% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.40% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.92% | 95.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.65% | 95.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.84% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.82% | 96.43% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.48% | 95.36% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.28% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.88% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.35% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.32% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.67% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.10% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.84% | 97.28% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.73% | 92.32% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.53% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.42% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.02% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.58% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.52% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.47% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.35% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.80% | 92.88% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.67% | 80.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.06% | 93.18% |
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.
| Asparagus filicinus |
| PubChem | 75239363 |
| LOTUS | LTS0180432 |
| wikiData | Q105278285 |