[3,4,5-Trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
Internal ID | 85005cad-2262-44e8-b787-df7c5682918a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | [3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC(=O)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC(=O)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C47H76O18/c1-20-9-14-47(58-18-20)21(2)32-29(65-47)16-28-26-8-7-24-15-25(10-12-45(24,5)27(26)11-13-46(28,32)6)60-44-41(64-42-37(54)35(52)33(50)22(3)59-42)39(56)40(30(17-48)61-44)63-43-38(55)36(53)34(51)31(62-43)19-57-23(4)49/h20-22,24-44,48,50-56H,7-19H2,1-6H3 |
InChI Key | QPCXNOOIVSKVLM-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O18 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 262.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
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 | 98.84% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.11% | 96.61% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.60% | 97.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.24% | 92.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.63% | 89.05% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.03% | 98.10% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.92% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.32% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.74% | 95.50% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.43% | 97.93% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.50% | 95.93% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.18% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.95% | 97.31% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.44% | 97.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.79% | 97.86% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.55% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.10% | 92.86% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.61% | 96.38% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.42% | 92.32% |
CHEMBL5028 | O14672 | ADAM10 | 82.02% | 97.50% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.87% | 96.95% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.24% | 93.04% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.31% | 86.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.15% | 91.24% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.07% | 93.10% |
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 racemosus |
PubChem | 163033551 |
LOTUS | LTS0065096 |
wikiData | Q105225315 |