(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol
| Internal ID | b64e2947-9746-41cb-8d41-b2f63dfb29d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H66O13/c1-20(2)14-21-17-49-41-18-40(19-50-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-35-32(30(46)28(44)23(15-42)52-35)54-34-31(47)29(45)24(16-43)51-34/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1 |
| InChI Key | VLXUAAOAPVQYDO-YKMXVMAGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H66O13 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0b8f74a0-8648-11ee-bc0a-77e5514ccba5.jpg "2D Structure of (2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4-diol")
| 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 | 96.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.39% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.41% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.94% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.25% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.13% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.37% | 94.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.15% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.49% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.20% | 92.94% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.45% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.98% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.19% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.93% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.68% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.25% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.06% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.97% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.82% | 96.21% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.77% | 98.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.74% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.40% | 97.86% |
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.
| Bacopa monnieri |
| PubChem | 154496230 |
| LOTUS | LTS0185577 |
| wikiData | Q105288824 |