[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-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-5,6-dihydroxy-4a-(hydroxymethyl)-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] (2S)-2-methylbutanoate
Internal ID | d51ed28f-5191-48f0-9877-d5a730855a89 |
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)-4-acetyloxy-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-5,6-dihydroxy-4a-(hydroxymethyl)-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] (2S)-2-methylbutanoate |
SMILES (Canonical) | CCC(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)CO)OC(=O)C |
SMILES (Isomeric) | CC[C@H](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)CO)OC(=O)C |
InChI | InChI=1S/C54H88O22/c1-11-23(2)45(68)76-43-44(71-24(3)57)54(22-56)26(18-49(43,4)5)25-12-13-31-51(8)16-15-32(50(6,7)30(51)14-17-52(31,9)53(25,10)41(66)42(54)67)74-48-40(75-47-39(65)36(62)34(60)28(19-55)72-47)37(63)35(61)29(73-48)21-70-46-38(64)33(59)27(58)20-69-46/h12,23,26-44,46-48,55-56,58-67H,11,13-22H2,1-10H3/t23-,26-,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 | OLUCQFXKQIILSV-INKPIDKGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H88O22 |
Molecular Weight | 1089.30 g/mol |
Exact Mass | 1088.57672443 g/mol |
Topological Polar Surface Area (TPSA) | 351.00 Ų |
XlogP | 0.90 |
There are no found synonyms. |
![2D Structure of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-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-5,6-dihydroxy-4a-(hydroxymethyl)-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] (2S)-2-methylbutanoate 2D Structure of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-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-5,6-dihydroxy-4a-(hydroxymethyl)-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] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/01b3b8e0-8576-11ee-90e4-47dc2e261089.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 | 99.18% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.95% | 96.77% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.74% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.16% | 95.93% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.49% | 90.17% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.42% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.17% | 97.79% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.59% | 94.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.76% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.05% | 95.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.52% | 95.71% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.49% | 96.90% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 84.69% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.42% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
CHEMBL299 | P17252 | Protein kinase C alpha | 83.03% | 98.03% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.64% | 82.50% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.27% | 97.29% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.81% | 93.56% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 81.38% | 97.78% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 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.
Hydrocotyle ranunculoides |
PubChem | 163025417 |
LOTUS | LTS0144264 |
wikiData | Q105194127 |