(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 037ab08f-20ec-4169-b7d5-993244f830fd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)OC)C |
SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)(C)C=O)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@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O |
InChI | InChI=1S/C48H74O20/c1-43(2)14-15-48(42(61)62-7)22(16-43)21-8-9-26-44(3)12-11-28(45(4,20-50)25(44)10-13-46(26,5)47(21,6)17-27(48)52)65-41-37(68-40-33(57)31(55)30(54)24(18-49)64-40)35(34(58)36(67-41)38(59)60)66-39-32(56)29(53)23(51)19-63-39/h8,20,22-37,39-41,49,51-58H,9-19H2,1-7H3,(H,59,60)/t22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1 |
InChI Key | CVNDHHOCYQRFHA-OJJBNWKCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H74O20 |
Molecular Weight | 971.10 g/mol |
Exact Mass | 970.47734475 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3faeb320-8142-11ee-a7dd-7b178ed66753.jpg)
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 | 97.76% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.06% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.80% | 94.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 85.60% | 97.50% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.93% | 89.44% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.77% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.25% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.22% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 98.95% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.29% | 94.08% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.81% | 95.93% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.56% | 89.67% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
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.
Gypsophila oldhamiana |
PubChem | 101685343 |
LOTUS | LTS0258513 |
wikiData | Q104970892 |