Methyl 4-[3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
| Internal ID | b2e19aa3-b91b-4917-90df-a045b33f5b5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 4-[3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O8/c1-14(7-8-20(33)36-6)15-11-19(32)28(5)21-16(30)12-17-25(2,10-9-18(31)26(17,3)13-29)22(21)23(34)24(35)27(15,28)4/h14-15,17-18,24,29,31,35H,7-13H2,1-6H3 |
| InChI Key | UNPWGTFHYAENLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/941dfca0-8422-11ee-bd82-a79f06f06807.jpg "2D Structure of Methyl 4-[3,12-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate")
| 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 | 96.37% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.64% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.06% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.07% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.16% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.24% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.67% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.29% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.07% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.64% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.46% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.40% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.51% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.09% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.80% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.89% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.83% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.81% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.28% | 93.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.06% | 92.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.98% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976428 |
| LOTUS | LTS0081726 |
| wikiData | Q105276098 |