[17-(2-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 22446ee7-deda-47a1-a01a-3535d20beef9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(2-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)C)C)C)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)C)C)C)O)C |
| InChI | InChI=1S/C39H58O5/c1-25(2)10-9-20-39(8,43)28-17-22-37(6)27(28)13-15-32-36(5)21-19-33(35(3,4)31(36)18-23-38(32,37)7)44-34(42)16-12-26-11-14-29(40)30(41)24-26/h10-12,14,16,24,27-28,31-33,40-41,43H,9,13,15,17-23H2,1-8H3 |
| InChI Key | YVMAYTYEFBTXFR-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 | 10.50 |
| 171438-55-4 |
![2D Structure of [17-(2-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/751d7af0-8744-11ee-ba46-3f7c036c4ad2.jpg "2D Structure of [17-(2-hydroxy-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-(3,4-dihydroxyphenyl)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 | 99.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.92% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.70% | 80.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.30% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.11% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.92% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.81% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.97% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.64% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.70% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 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.
| Betula maximowicziana |
| Betula pendula subsp. mandshurica |
| Melia azedarach |
| PubChem | 73061572 |
| LOTUS | LTS0112755 |
| wikiData | Q105365597 |