(3,4,5-Trihydroxyoxan-2-yl) 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Internal ID | e1a2110c-1a35-41f1-a8ec-7c9ec5bdfff1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (3,4,5-trihydroxyoxan-2-yl) 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C |
InChI | InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-39(66)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(74-44-38(65)33(60)31(58)25(19-54)70-44)36(63)35(62)40(73-46)42(67)75-43-37(64)30(57)24(56)21-69-43/h8,23-41,43-46,54-66H,9-21H2,1-7H3 |
InChI Key | LNGQQQRPKIIBBE-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H84O23 |
Molecular Weight | 1089.20 g/mol |
Exact Mass | 1088.54033892 g/mol |
Topological Polar Surface Area (TPSA) | 371.00 Ų |
XlogP | 1.00 |
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 | 97.87% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.45% | 95.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.21% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.56% | 97.36% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.05% | 92.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.80% | 86.92% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.96% | 96.21% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
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.
Panax vietnamensis |
PubChem | 162850684 |
LOTUS | LTS0250605 |
wikiData | Q105154335 |