methyl (E,6S)-2-methyl-7-oxo-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate
| Internal ID | 852bf311-b422-4877-a617-0392adb267d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (E,6S)-2-methyl-7-oxo-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate |
| SMILES (Canonical) | CC(=CCCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC |
| SMILES (Isomeric) | C/C(=C\CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)/C(=O)OC |
| InChI | InChI=1S/C31H46O4/c1-20(27(34)35-7)9-8-10-21(19-32)22-13-17-31(6)24-11-12-25-28(2,3)26(33)15-16-29(25,4)23(24)14-18-30(22,31)5/h9,19,21-22,25H,8,10-18H2,1-7H3/b20-9+/t21-,22+,25+,29-,30+,31-/m1/s1 |
| InChI Key | ZUUOAJYKMKIDCY-HYOYHCHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of methyl (E,6S)-2-methyl-7-oxo-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1728ac50-85e6-11ee-bc68-a9f103397ad1.jpg "2D Structure of methyl (E,6S)-2-methyl-7-oxo-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-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 | 96.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.08% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.81% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.51% | 82.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.23% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.72% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.89% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.79% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.72% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.95% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.29% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.10% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.17% | 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.
| Schinus molle |
| PubChem | 163049808 |
| LOTUS | LTS0134008 |
| wikiData | Q105384123 |