(1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid
| Internal ID | 1459745b-c982-47b9-b1d4-0309ac55e828 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CCC(=C)[C@H]2CCC3=COC=C3)(C)C(=O)O |
| InChI | InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20+/m1/s1 |
| InChI Key | ZQHJXKYYELWEOK-UMGGQSCQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 4.90 |
| DTXSID70904940 |
| 1235-76-3 |
| (1S,4As,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| (1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid |
![2D Structure of (1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b0c258f0-8581-11ee-9b7a-557a17664d2d.jpg "2D Structure of (1S,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.80% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.33% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.74% | 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.
| Acanthostyles buniifolius |
| Asanthus solidaginifolius |
| Brickellia lemmonii |
| Copaifera duckei |
| Copaifera paupera |
| Gutierrezia sarothrae |
| Potamogeton illinoensis |
| Zostera marina |
| PubChem | 12309027 |
| LOTUS | LTS0248433 |
| wikiData | Q105376247 |