10-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 7cdc0926-2f9b-496a-a7f7-a33a765adb02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44) |
| InChI Key | OJEUMHQEAMVIBI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of 10-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2639ac00-86ac-11ee-9383-8d5698a71881.jpg "2D Structure of 10-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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 | 99.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.90% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.35% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 87.62% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.42% | 91.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.43% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.14% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.80% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.34% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.21% | 90.17% |
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.
| Betula ermanii |
| Betula maximowicziana |
| Betula pubescens |
| PubChem | 74340582 |
| LOTUS | LTS0071386 |
| wikiData | Q105193039 |