(2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | bfa8ed64-3e46-4bed-889b-9fbe084e45fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CCC(C(C1CC[C@@]3(C2C=CC45[C@]3(C[C@H](C6([C@@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| InChI | InChI=1S/C36H58O9/c1-30(2)13-14-35-19-43-36(23(35)15-30)12-8-22-31(3)10-9-25(45-29-28(42)27(41)26(40)20(17-37)44-29)32(4,18-38)21(31)7-11-33(22,5)34(36,6)16-24(35)39/h8,12,20-29,37-42H,7,9-11,13-19H2,1-6H3/t20-,21?,22?,23+,24-,25?,26-,27+,28-,29+,31+,32?,33-,34+,35?,36?/m1/s1 |
| InChI Key | FWBQWFPKLKJKLW-GIZUOXSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H58O9 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.60 |
| (2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-3,4,5-triol |
| DTXSID40936056 |
| 16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl hexopyranoside |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7133b2a0-814d-11ee-bc5d-05692ab35a6c.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,4S,5R,13S,18S)-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-(hydroxymethyl)oxane-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 | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.11% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.44% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.31% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.79% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.17% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.74% | 97.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.73% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.29% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.12% | 92.94% |
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.
| Clinopodium chinense |
| Clinopodium vulgare |
| PubChem | 3037643 |
| LOTUS | LTS0256275 |
| wikiData | Q82912193 |