4-[[(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
| Internal ID | 137ac36e-6e22-43d0-b3bc-2fe893b643cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 4-[[(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=COC=C3)C)COC(=O)CCC(=O)O |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=COC=C3)C)COC(=O)CCC(=O)O |
| InChI | InChI=1S/C24H34O5/c1-17-5-8-20-23(2,16-29-22(27)10-9-21(25)26)12-4-13-24(20,3)19(17)7-6-18-11-14-28-15-18/h11,14-15,19-20H,1,4-10,12-13,16H2,2-3H3,(H,25,26)/t19-,20-,23+,24+/m1/s1 |
| InChI Key | REEAMKRJVSFATG-CHOVIJNXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 4-[[(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/84d843e0-85af-11ee-a410-f160b0de1848.jpg "2D Structure of 4-[[(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.92% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.90% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.86% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.66% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.62% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.98% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 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.
| Nidorella welwitschii |
| PubChem | 14635595 |
| LOTUS | LTS0083247 |
| wikiData | Q105234686 |