(2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol
| Internal ID | b149ab2c-9fa4-467a-ba6e-6aa22705d2ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,52-34-31(46)29(44)24(42)17-48-34)32-22-8-9-26-36(5)12-11-27(50-33-30(45)28(43)23(41)16-47-33)35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,51-21)49-19-39/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,36-,37+,38-,39-,40-/m0/s1 |
| InChI Key | AGYKYCQDUUPCBZ-ATCHUTDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H64O12 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1b2d1e10-8650-11ee-8700-d967cc62bb94.jpg "2D Structure of (2S,3R,4S,5S)-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.98% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.32% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.70% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.68% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.59% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.36% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.82% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.00% | 97.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.86% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.58% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.08% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.42% | 97.47% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.24% | 98.99% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.99% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.76% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.08% | 97.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.06% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.93% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.46% | 95.50% |
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 | 154496228 |
| LOTUS | LTS0208268 |
| wikiData | Q104912098 |