(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 5e0d06a3-6285-410f-85fd-ce11c8e57463 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)O)CO)(C)C)OC(=O)C(=CC)C |
InChI | InChI=1S/C51H78O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)27(19-46(39,5)6)26-13-14-30-47(7)17-16-32(48(8,22-52)29(47)15-18-49(30,9)50(26,10)20-31(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)28(54)21-64-44/h11-13,27-40,44-45,52-59H,14-23H2,1-10H3,(H,60,61)/b24-11?,25-12-/t27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,44-,45+,47-,48-,49+,50+,51-/m0/s1 |
InChI Key | WGPUVZRQQKVFDP-QLHFFUEASA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H78O18 |
Molecular Weight | 979.20 g/mol |
Exact Mass | 978.51881563 g/mol |
Topological Polar Surface Area (TPSA) | 289.00 Ų |
XlogP | 4.10 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.06% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.47% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.91% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.93% | 91.65% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.18% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.81% | 94.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.40% | 93.00% |
CHEMBL5028 | O14672 | ADAM10 | 84.22% | 97.50% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.52% | 89.67% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.19% | 95.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.92% | 95.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.85% | 96.90% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.74% | 85.83% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.03% | 92.98% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.13% | 92.62% |
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.
Polyspora chrysandra |
PubChem | 163192165 |
LOTUS | LTS0031060 |
wikiData | Q105304804 |