3beta,21alpha-Dihydroxy-22beta-[(3-methylbut-2-enoyl)oxy]-3,25-epoxyolean-12-en-28-oic acid
| Internal ID | 465b10f1-10a7-4e66-b34b-2e51ba6d28c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,6S,9S,10S,11S,14S,15R,18R,20S)-9,20-dihydroxy-8,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O7/c1-20(2)17-25(36)42-27-26(37)29(3,4)18-22-21-9-10-24-32(8,31(21,7)13-15-34(22,27)28(38)39)12-11-23-30(5,6)35(40)16-14-33(23,24)19-41-35/h9,17,22-24,26-27,37,40H,10-16,18-19H2,1-8H3,(H,38,39)/t22-,23-,24-,26+,27+,31+,32+,33+,34-,35-/m0/s1 |
| InChI Key | KPSMFSYYZXYOOL-XCLXVHELSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52O7 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 6.20 |
| DTXSID901113077 |
| 324524-40-5 |
| Olean-12-en-28-oic acid, 3,25-epoxy-3,21-dihydroxy-22-[(3-methyl-1-oxo-2-butenyl)oxy]-, (3beta,21alpha,22beta)- |
![2D Structure of 3beta,21alpha-Dihydroxy-22beta-[(3-methylbut-2-enoyl)oxy]-3,25-epoxyolean-12-en-28-oic acid](https://plantaedb.com/storage/docs/compounds/2023/11/30764950-85dc-11ee-82ca-8d6f7c1b48e4.jpg "2D Structure of 3beta,21alpha-Dihydroxy-22beta-[(3-methylbut-2-enoyl)oxy]-3,25-epoxyolean-12-en-28-oic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.49% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.76% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.69% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.44% | 94.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.30% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.95% | 97.50% |
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.
| Lippia turbinata |
| PubChem | 21592381 |
| LOTUS | LTS0074531 |
| wikiData | Q105144355 |