3-[[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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 347515ee-1129-4a59-8139-475df8eb3a64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 3-[[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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)CC(=O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)CC(=O)O)O)O)O)O |
| InChI | InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49) |
| InChI Key | ZFGHOZUWNKDBHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H70O16 |
| Molecular Weight | 867.00 g/mol |
| Exact Mass | 866.46638614 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 3-[[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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e6c46f40-8578-11ee-b67c-25be0be0612c.jpg "2D Structure of 3-[[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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.09% | 96.38% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.56% | 97.36% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.20% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.51% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.12% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.42% | 97.53% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.19% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.84% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 87.39% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.77% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.92% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.59% | 93.04% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.33% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.25% | 97.86% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.20% | 92.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.18% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.80% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.64% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.60% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.18% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.16% | 97.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
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 | 14608085 |
| LOTUS | LTS0082346 |
| wikiData | Q105374134 |