[6-[3,5-Dihydroxy-2-[[2-hydroxy-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]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
| Internal ID | 1dc51aa9-7f2a-498a-9a84-6dd636514fbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [6-[3,5-dihydroxy-2-[[2-hydroxy-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]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H70O14/c1-22-30(49)35(58-36-32(51)31(50)34(55-23(2)47)24(19-45)56-36)33(52)37(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3 |
| InChI Key | PAEBOQPQAZCVKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O14 |
| Molecular Weight | 823.00 g/mol |
| Exact Mass | 822.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [6-[3,5-Dihydroxy-2-[[2-hydroxy-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]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/45d214c0-8747-11ee-83e6-9f7cbc0fcc9d.jpg "2D Structure of [6-[3,5-Dihydroxy-2-[[2-hydroxy-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]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate")
| 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 | 96.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.80% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.01% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.22% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.21% | 95.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.69% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.56% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.02% | 98.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.46% | 98.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.05% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.66% | 92.78% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.49% | 81.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.39% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.32% | 85.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.06% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.69% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.10% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.54% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.30% | 100.00% |
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 falcatum |
| PubChem | 13956363 |
| LOTUS | LTS0121387 |
| wikiData | Q105204472 |