[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5,6-trihydroxy-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] (E)-2-methylbut-2-enoate
Internal ID | 862208d6-39b0-4f79-9940-ad41cff24697 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5,6-trihydroxy-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] (E)-2-methylbut-2-enoate |
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)COC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)CO)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](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)COC(=O)C)O |
InChI | InChI=1S/C54H86O22/c1-11-23(2)45(68)76-44-43(67)54(22-71-24(3)56)26(18-49(44,4)5)25-12-13-31-51(8)16-15-32(50(6,7)30(51)14-17-52(31,9)53(25,10)41(65)42(54)66)74-48-40(75-47-39(64)36(61)34(59)28(19-55)72-47)37(62)35(60)29(73-48)21-70-46-38(63)33(58)27(57)20-69-46/h11-12,26-44,46-48,55,57-67H,13-22H2,1-10H3/b23-11+/t26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,46-,47-,48-,51-,52+,53-,54-/m0/s1 |
InChI Key | MUNHZZCGLJQHNN-YDFVBYGGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H86O22 |
Molecular Weight | 1087.20 g/mol |
Exact Mass | 1086.56107437 g/mol |
Topological Polar Surface Area (TPSA) | 351.00 Ų |
XlogP | 0.20 |
There are no found synonyms. |
![2D Structure of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5,6-trihydroxy-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] (E)-2-methylbut-2-enoate 2D Structure of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,5,6-trihydroxy-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] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/323e4450-85cd-11ee-8f48-bb6749c94a76.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 | 99.05% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.96% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.83% | 97.25% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.78% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.78% | 91.65% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.49% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.69% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.78% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.04% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 85.93% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.90% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.66% | 94.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.36% | 96.61% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.97% | 92.50% |
CHEMBL5028 | O14672 | ADAM10 | 82.74% | 97.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.85% | 96.90% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 81.70% | 97.78% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.48% | 94.75% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.24% | 94.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.14% | 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.
Eragrostis curvula |
Hydrocotyle ranunculoides |
PubChem | 101673081 |
LOTUS | LTS0069150 |
wikiData | Q105151944 |