methyl (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate
| Internal ID | ca9cbbe3-f63d-49ea-b473-80c9101c4cc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)OC)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C31H48O3/c1-20(10-9-11-21(2)27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h11-12,20,22-23,25H,9-10,13-19H2,1-8H3/b21-11-/t20-,22+,23+,25+,29-,30+,31-/m1/s1 |
| InChI Key | PHFHKTUUXFZBJK-NIVGVHCXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of methyl (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/37199a50-85a0-11ee-b952-43728df028cd.jpg "2D Structure of methyl (Z,6R)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-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 | 98.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.94% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.56% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.90% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.90% | 93.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.20% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.80% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.51% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.68% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.65% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.19% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.54% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
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.
| Pistacia lentiscus |
| PubChem | 162878722 |
| LOTUS | LTS0175152 |
| wikiData | Q105208916 |