(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 21a603e1-41db-4005-9fdd-24f39a587d8b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H88O23/c1-22-32(60)35(63)38(66)44(70-22)75-41-25(19-56)73-46(40(68)37(41)65)76-42-33(61)23(2)71-47(43(42)77-45-39(67)36(64)34(62)24(18-55)72-45)74-31-11-12-49(5)26(50(31,6)20-57)9-13-51(7)27(49)10-14-54-28-15-48(3,4)29(58)17-53(28,21-69-54)30(59)16-52(51,54)8/h10,14,22-47,55-68H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1 |
| InChI Key | UEJNYUGSXMTDLV-YOAAZLSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H88O23 |
| Molecular Weight | 1105.30 g/mol |
| Exact Mass | 1104.57163905 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4797b590-863f-11ee-9a38-3d054db26714.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R,21S)-2,21-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 97.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.15% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.02% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.11% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.80% | 97.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.56% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.73% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.79% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.81% | 98.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.49% | 94.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.15% | 95.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.08% | 93.04% |
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.
| Verbascum fruticulosum |
| PubChem | 101933146 |
| LOTUS | LTS0126577 |
| wikiData | Q105270963 |