(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 15b0842b-423e-41ff-a72b-b2f13a7a4d4f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)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@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)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](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)C)(C)C)OC(=O)/C(=C\C)/C |
InChI | InChI=1S/C57H88O22/c1-13-24(3)47(70)78-44-45(79-48(71)25(4)14-2)56(11)27(21-52(44,5)6)26-15-16-31-54(9)19-18-32(53(7,8)30(54)17-20-55(31,10)57(26,12)43(67)42(56)66)74-51-41(77-50-37(64)35(62)33(60)28(22-58)72-50)39(38(65)40(76-51)46(68)69)75-49-36(63)34(61)29(23-59)73-49/h13-15,27-45,49-51,58-67H,16-23H2,1-12H3,(H,68,69)/b24-13-,25-14-/t27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,49-,50-,51+,54-,55+,56-,57-/m0/s1 |
InChI Key | IJSIRUNWJJWIEO-QGDMUETCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C57H88O22 |
Molecular Weight | 1125.30 g/mol |
Exact Mass | 1124.57672443 g/mol |
Topological Polar Surface Area (TPSA) | 348.00 Ų |
XlogP | 4.00 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/40961d00-857a-11ee-a24a-55970fecefdb.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 | 97.85% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.24% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.12% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.06% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.93% | 92.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.77% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.75% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.26% | 94.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.62% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.32% | 97.36% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.28% | 94.75% |
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.
Dodonaea viscosa |
PubChem | 162821233 |
LOTUS | LTS0046156 |
wikiData | Q105114105 |