[17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | a71edf17-8cff-42fe-a1a4-872701675222 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H58O5/c1-26(25-40)9-8-21-39(7,43)30-18-23-37(5)29(30)15-16-32-36(4)22-20-33(35(2,3)31(36)19-24-38(32,37)6)44-34(42)17-12-27-10-13-28(41)14-11-27/h9-14,17,29-33,40-41,43H,8,15-16,18-25H2,1-7H3 |
| InChI Key | CDIRJUWHWWLLQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H58O5 |
| Molecular Weight | 606.90 g/mol |
| Exact Mass | 606.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of [17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/42556440-853e-11ee-a9c3-590a4dfe8792.jpg "2D Structure of [17-(2,7-dihydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 97.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.49% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.58% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.53% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.82% | 94.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.81% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.49% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.12% | 93.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.21% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.90% | 90.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.88% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.40% | 97.28% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.06% | 94.75% |
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 maximowicziana |
| PubChem | 73029865 |
| LOTUS | LTS0056039 |
| wikiData | Q104954512 |