methyl (2R,6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
| Internal ID | 2ecc2362-ddd8-4fa0-a34a-4458f6089a47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h16-17,20,22,28H,10-15H2,1-9H3/t16-,17-,20-,22+,28-,31+,32+,33+/m1/s1 |
| InChI Key | ICIQEEKXLSGEHH-LXIBBUSFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H44O9 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl (2R,6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/664a4020-87f4-11ee-b843-51160d1c3b06.jpg "2D Structure of methyl (2R,6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate")
| 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 | 98.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.62% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.31% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.58% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.29% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.63% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.63% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.38% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 85.08% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.72% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.32% | 91.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.12% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.95% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.41% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.36% | 89.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.67% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.48% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.40% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.33% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 158657662 |
| LOTUS | LTS0208665 |
| wikiData | Q105111011 |