(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | 459393c8-b2bf-42ee-9ebc-23f307d218bb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
InChI | InChI=1S/C63H100O32/c1-24-43(90-49-39(75)34(70)28(68)20-84-49)45(92-54-47(79)63(83,22-66)23-86-54)42(78)51(87-24)93-46-35(71)29(69)21-85-53(46)95-56(82)62-14-12-57(2,3)16-26(62)25-8-9-32-58(4)17-27(67)48(61(7,55(80)81)33(58)10-11-60(32,6)59(25,5)13-15-62)94-52-41(77)44(37(73)31(19-65)89-52)91-50-40(76)38(74)36(72)30(18-64)88-50/h8,24,26-54,64-79,83H,9-23H2,1-7H3,(H,80,81)/t24-,26-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,58+,59+,60+,61-,62-,63+/m0/s1 |
InChI Key | AZCDZWKHHVVXOI-LCPZQMQCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H100O32 |
Molecular Weight | 1369.40 g/mol |
Exact Mass | 1368.6197710 g/mol |
Topological Polar Surface Area (TPSA) | 509.00 Ų |
XlogP | -3.60 |
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 | 99.33% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.01% | 95.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.27% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.62% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.04% | 92.98% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.33% | 90.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.01% | 91.19% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.94% | 86.92% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.80% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.69% | 95.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.21% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 84.54% | 98.95% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.06% | 94.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.02% | 91.24% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.41% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.64% | 92.94% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.80% | 93.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
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 | 163040236 |
LOTUS | LTS0174456 |
wikiData | Q104921605 |