(3Z,3aS,5aR,6S,7R,9aR,9bS)-3-(6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
| Internal ID | 0cdba7c2-1d47-40d4-a8c2-e4afade58894 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3Z,3aS,5aR,6S,7R,9aR,9bS)-3-(6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O3/c1-20(2)10-8-11-21(3)12-9-13-22(4)27-23(32)18-25-28(5)17-15-26(33)30(7,19-31)24(28)14-16-29(25,27)6/h8-13,24-26,31,33H,14-19H2,1-7H3/b11-8?,13-9?,21-12?,27-22+/t24-,25+,26-,28+,29+,30-/m1/s1 |
| InChI Key | MDQDLERKDZJSCM-QWNOIVJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of (3Z,3aS,5aR,6S,7R,9aR,9bS)-3-(6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9247e620-85b3-11ee-bc13-253d7a3616b5.jpg "2D Structure of (3Z,3aS,5aR,6S,7R,9aR,9bS)-3-(6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one")
| 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 | 91.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.90% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.15% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.65% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.34% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.98% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.65% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.10% | 93.00% |
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 | 162856852 |
| LOTUS | LTS0078816 |
| wikiData | Q105161903 |