3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Internal ID | 97c52d48-4ae6-4fc4-a70d-98cc2a7c6132 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O |
InChI | InChI=1S/C53H84O24/c1-21-30(58)34(62)36(64)42(71-21)75-40-31(59)25(57)20-70-45(40)77-47(69)53-14-12-48(2,3)16-23(53)22-8-9-28-49(4)17-24(56)41(52(7,46(67)68)29(49)10-11-51(28,6)50(22,5)13-15-53)76-44-38(66)39(33(61)27(19-55)73-44)74-43-37(65)35(63)32(60)26(18-54)72-43/h8,21,23-45,54-66H,9-20H2,1-7H3,(H,67,68) |
InChI Key | XAFLCSDAHCSMMO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H84O24 |
Molecular Weight | 1105.20 g/mol |
Exact Mass | 1104.53525354 g/mol |
Topological Polar Surface Area (TPSA) | 391.00 Ų |
XlogP | -0.80 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.21% | 95.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.37% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.51% | 96.77% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.80% | 96.61% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.00% | 93.00% |
CHEMBL2581 | P07339 | Cathepsin D | 84.39% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.87% | 91.19% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.78% | 95.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.76% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.78% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
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.
Medicago truncatula |
PubChem | 162983111 |
LOTUS | LTS0205456 |
wikiData | Q105323903 |