16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-one
Internal ID | 914d525c-bfd0-4785-97f4-4a612b6a8529 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-one |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(=O)C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(=O)C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
InChI | InChI=1S/C56H90O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-25,27-53,57-61,63-73H,5-18H2,1-4H3 |
InChI Key | JPQIKXKRKWQQOU-UHFFFAOYSA-N |
Popularity | 5 references in papers |
Molecular Formula | C56H90O29 |
Molecular Weight | 1227.30 g/mol |
Exact Mass | 1226.55677683 g/mol |
Topological Polar Surface Area (TPSA) | 452.00 Ų |
XlogP | -4.30 |
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 | 96.29% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.38% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.90% | 96.61% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.45% | 91.24% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.88% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.50% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.22% | 95.93% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.87% | 86.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.88% | 89.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.82% | 95.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.47% | 93.04% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.28% | 92.78% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.28% | 96.21% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.26% | 100.00% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.10% | 97.29% |
CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.50% | 97.28% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.63% | 98.10% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.23% | 97.86% |
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 ampeloprasum |
PubChem | 131751416 |
LOTUS | LTS0145415 |
wikiData | Q105133072 |