5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Internal ID | 8b64ec52-8f9d-486c-8c27-1073d3cb06cb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)OC9C(C(C(C(O9)C)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)OC9C(C(C(C(O9)C)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C54H88O23/c1-21-29(57)32(60)37(65)45(70-21)75-40-34(62)31(59)25(19-55)72-47(40)76-41-36(64)35(63)39(44(68)69)74-48(41)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)43(42(67)50(24,5)16-17-53(23,54)8)77-46-38(66)33(61)30(58)22(2)71-46/h10,21-22,24-43,45-48,55-67H,11-20H2,1-9H3,(H,68,69) |
InChI Key | IJYCNXHMGBWEQM-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H88O23 |
Molecular Weight | 1105.30 g/mol |
Exact Mass | 1104.57163905 g/mol |
Topological Polar Surface Area (TPSA) | 374.00 Ų |
XlogP | 0.10 |
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 |
---|---|---|---|---|
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 98.29% | 97.36% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.58% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.06% | 93.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.83% | 90.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.67% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 82.26% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.36% | 91.07% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.13% | 96.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.75% | 94.45% |
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.
Lupinus angustifolius |
Lupinus oreophilus |
Medicago sativa |
PubChem | 78117403 |
LOTUS | LTS0097946 |
wikiData | Q105114217 |