(4S,4aS,7Z,11aR)-4-[(E)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
| Internal ID | c31cac24-2073-4822-8b85-6ef9c83b70f1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4S,4aS,7Z,11aR)-4-[(E)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| SMILES (Canonical) | CC1=CCCC(=C)C2COC(=O)C(C2CC1)CCC=CCO |
| SMILES (Isomeric) | C/C/1=C/CCC(=C)[C@@H]2COC(=O)[C@H]([C@H]2CC1)CC/C=C/CO |
| InChI | InChI=1S/C19H28O3/c1-14-7-6-8-15(2)18-13-22-19(21)17(16(18)11-10-14)9-4-3-5-12-20/h3,5,7,16-18,20H,2,4,6,8-13H2,1H3/b5-3+,14-7-/t16-,17+,18+/m1/s1 |
| InChI Key | XPGKNDIUGKZTKO-JKJYSERTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,7Z,11aR)-4-[(E)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/033bd4b0-8656-11ee-83e0-8f6cfd30dea7.jpg "2D Structure of (4S,4aS,7Z,11aR)-4-[(E)-5-hydroxypent-3-enyl]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-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 | 96.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.01% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.50% | 89.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.86% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.64% | 94.73% |
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.
| Alstonia macrophylla |
| Alstonia muelleriana |
| PubChem | 101112138 |
| LOTUS | LTS0084568 |
| wikiData | Q105381355 |