[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Internal ID | 8afa6d5b-132e-4ce7-9730-8dea7562ec1c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)COC(=O)C)O |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=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](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O |
InChI | InChI=1S/C60H96O25/c1-12-25(2)50(75)85-49-48(74)60(24-77-27(4)63)29(19-55(49,5)6)28-13-14-34-57(9)17-16-36(56(7,8)33(57)15-18-58(34,10)59(28,11)20-35(60)64)82-53-46(40(68)32(23-76-53)81-52-45(73)42(70)38(66)30(21-61)79-52)84-54-47(43(71)39(67)31(22-62)80-54)83-51-44(72)41(69)37(65)26(3)78-51/h12-13,26,29-49,51-54,61-62,64-74H,14-24H2,1-11H3/b25-12-/t26-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1 |
InChI Key | KVLOEUJTCWCQEM-JAWZDEPWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C60H96O25 |
Molecular Weight | 1217.40 g/mol |
Exact Mass | 1216.62406854 g/mol |
Topological Polar Surface Area (TPSA) | 389.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate 2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ff9ce20-8651-11ee-a871-0963a72f8061.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 | 98.42% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.24% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.45% | 97.36% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 94.29% | 91.65% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.81% | 91.24% |
CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.47% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.36% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.03% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.39% | 93.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.86% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.03% | 94.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.36% | 96.77% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.72% | 89.67% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.39% | 96.21% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.39% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.92% | 92.94% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
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.
Lysimachia foenum-graecum |
PubChem | 162936607 |
LOTUS | LTS0134069 |
wikiData | Q105146601 |