4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid
| Internal ID | 9c969c1c-cd42-47f6-bab2-24fd1acf2ce7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O6/c1-16(11-13-25)10-12-23(3)18(15-30-22(29)9-8-21(27)28)19(26)14-24(4)17(2)6-5-7-20(23)24/h6,11,18-20,25-26H,5,7-10,12-15H2,1-4H3,(H,27,28)/b16-11+/t18-,19+,20-,23+,24+/m1/s1 |
| InChI Key | JDKUSIUPEUOZEW-MUFKJQONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O6 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/26de4900-86e1-11ee-8bc3-41319c729c88.jpg "2D Structure of 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic 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 | 99.00% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.38% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.66% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.55% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.48% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.57% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.89% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.51% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.28% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.71% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.66% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.10% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.98% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.82% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.45% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
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.
| Baccharis pteronioides |
| PubChem | 14633066 |
| LOTUS | LTS0212383 |
| wikiData | Q105125562 |