(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Internal ID | 939ec9d1-b899-43bb-8c6b-76d71a76790a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C2C3(CC1O)COC24C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)C |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H]2[C@@]3(C[C@@H]1O)CO[C@@]24C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)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](CO9)O)O)O)C)C |
InChI | InChI=1S/C47H76O17/c1-20-21(2)38-46(15-23(20)49)19-59-47(38)14-10-27-43(6)12-11-29(42(4,5)26(43)9-13-44(27,7)45(47,8)16-28(46)51)62-40-36(33(55)30(52)22(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/h10,14,20-41,48-57H,9,11-13,15-19H2,1-8H3/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1 |
InChI Key | UVDSCNQFLTZJMF-CTTUVXMPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O17 |
Molecular Weight | 913.10 g/mol |
Exact Mass | 912.50825095 g/mol |
Topological Polar Surface Area (TPSA) | 267.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 2D Structure of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20S,21S)-2,21-dihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/57885570-8611-11ee-a828-832240dbb39a.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.64% | 95.93% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.07% | 97.36% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 93.43% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 90.40% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.96% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.76% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.33% | 94.75% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.22% | 97.53% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.48% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.98% | 82.69% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.14% | 95.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.66% | 91.24% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.39% | 95.92% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.26% | 94.00% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.02% | 97.47% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.48% | 86.92% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.11% | 97.28% |
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.
Bupleurum rotundifolium |
PubChem | 10865886 |
LOTUS | LTS0098206 |
wikiData | Q105279778 |