3-[3a,6,9b-Trimethyl-3-(6-methyl-4-oxoheptan-2-yl)-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 8e4d913a-2282-41f9-91dd-233b8b3ef434 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[3a,6,9b-trimethyl-3-(6-methyl-4-oxoheptan-2-yl)-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC(C)CC(=O)CC(C)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)CC(C)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(2)17-22(31)18-21(5)24-11-15-30(8)26-10-9-23(20(3)4)28(6,14-13-27(32)33)25(26)12-16-29(24,30)7/h10,19,21,23-25H,3,9,11-18H2,1-2,4-8H3,(H,32,33) |
| InChI Key | WILCWEDZNDPYTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 3-[3a,6,9b-Trimethyl-3-(6-methyl-4-oxoheptan-2-yl)-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7ad2dd70-86c9-11ee-80d7-1b9b8c86e85d.jpg "2D Structure of 3-[3a,6,9b-Trimethyl-3-(6-methyl-4-oxoheptan-2-yl)-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.93% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.33% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.32% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.70% | 92.26% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.00% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.50% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
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 coccinea |
| PubChem | 74348145 |
| LOTUS | LTS0126257 |
| wikiData | Q105306326 |