(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-butanoyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 4061f901-0716-462a-9bcd-daedde741f9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-butanoyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H100O28/c1-12-14-34(66)84-33-22-61(11)60(10)19-15-29-58(7,8)32(17-18-59(29,9)30(60)16-20-62(61)31-21-57(5,6)48(76)49(63(31,33)56(80)91-62)90-51(79)25(3)13-2)85-55-47(89-53-42(74)39(71)36(68)27(23-64)82-53)44(43(75)45(87-55)50(77)78)86-54-46(40(72)37(69)28(24-65)83-54)88-52-41(73)38(70)35(67)26(4)81-52/h13,26-33,35-49,52-56,64-65,67-76,80H,12,14-24H2,1-11H3,(H,77,78)/b25-13-/t26-,27+,28+,29-,30+,31-,32-,33+,35-,36-,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,56-,59-,60+,61-,62-,63+/m0/s1 |
| InChI Key | YNLWRJHHUJRDGW-HOARBCFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C63H100O28 |
| Molecular Weight | 1305.40 g/mol |
| Exact Mass | 1304.64011253 g/mol |
| Topological Polar Surface Area (TPSA) | 436.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-butanoyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1b69960-85c7-11ee-a1e5-01494d859570.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-butanoyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.99% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.70% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.49% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.39% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.18% | 99.17% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 88.66% | 97.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.44% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.38% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.49% | 92.98% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.07% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.00% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.98% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.86% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.70% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.64% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.59% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.95% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.41% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.84% | 94.33% |
| CHEMBL4683 | Q12884 | Fibroblast activation protein alpha | 80.02% | 93.07% |
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.
| Maesa lanceolata |
| PubChem | 10772753 |
| LOTUS | LTS0196717 |
| wikiData | Q105350992 |