2-Methyl-6-(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-enoic acid
| Internal ID | 3a76e442-f339-426e-b789-1508268a1506 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-6-(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-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33) |
| InChI Key | KDCSSVADTHDYGI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-6-(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-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/65c80930-857e-11ee-b4d8-6546f3a389fa.jpg "2D Structure of 2-Methyl-6-(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-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.21% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.50% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.87% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.22% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.43% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.37% | 99.23% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.36% | 95.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.98% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.65% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.96% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.54% | 93.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.33% | 82.69% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.80% | 96.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.15% | 95.17% |
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.
| Kadsura induta |
| Pistacia mexicana |
| Schisandra propinqua |
| PubChem | 53427596 |
| LOTUS | LTS0249836 |
| wikiData | Q105139086 |