(1S,2R,4S,5R,8S,10R,13R,14R,17S,18S,20S)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
| Internal ID | f1f68eff-b07f-4d87-ac17-33946c54ce14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4S,5R,8S,10R,13R,14R,17S,18S,20S)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@@]23CO[C@]4([C@H]2C1)CC[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](CO7)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)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C=O |
| InChI | InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(85-49-43(74)40(71)44(27(19-61)80-49)83-48-42(73)38(69)35(66)25(17-59)78-48)37(68)28(21-76-50)81-51-46(39(70)36(67)26(18-60)79-51)84-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1 |
| InChI Key | RJQBZQGFDQLSJO-RYUCVKRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H94O27 |
| Molecular Weight | 1223.30 g/mol |
| Exact Mass | 1222.59824772 g/mol |
| Topological Polar Surface Area (TPSA) | 422.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,8S,10R,13R,14R,17S,18S,20S)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/2b5664c0-86ac-11ee-840e-41bc41e23ef8.jpg "2D Structure of (1S,2R,4S,5R,8S,10R,13R,14R,17S,18S,20S)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde")
| 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 | 95.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.42% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.17% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.93% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.78% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.55% | 96.61% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.73% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.05% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.32% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.87% | 91.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.43% | 96.21% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.29% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.94% | 96.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.90% | 82.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.73% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.59% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.40% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.29% | 96.77% |
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.
| Androsace umbellata |
| PubChem | 163015315 |
| LOTUS | LTS0137029 |
| wikiData | Q105237686 |