1alpha-(Acetoxymethyl)-7alpha,8alpha-dimethyl-7-(2-(3-furyl)ethyl)bicyclo(4.4.0)dec-2-ene-2-carboxylic acid methyl ester
| Internal ID | 60475ea8-3d09-4f62-8a6a-4b91234611d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)OC)COC(=O)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)OC)COC(=O)C |
| InChI | InChI=1S/C23H32O5/c1-16-8-12-23(15-28-17(2)24)19(21(25)26-4)6-5-7-20(23)22(16,3)11-9-18-10-13-27-14-18/h6,10,13-14,16,20H,5,7-9,11-12,15H2,1-4H3 |
| InChI Key | XGJQGQBFGGRCLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 5.10 |
| 1.alpha.-(Acetoxymethyl)-7.alpha.,8.alpha.-dimethyl-7-(2-(3-furyl)ethyl)bicyclo(4.4.0)dec-2-ene-2-carboxylic acid methyl ester |
| 1.alpha.-(Acetoxymethyl)-7.alpha.,8.alpha.-dimethyl-7-(2-(3-furyl)ethyl)bicyclo[4.4.0]dec-2-ene-2-carboxylic acid, methyl ester |
| Methyl 8a-[(acetyloxy)methyl]-5-[2-(3-furyl)ethyl]-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate # |
| 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 | 98.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.20% | 94.80% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.48% | 91.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.96% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 82.38% | 89.76% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.90% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.11% | 92.62% |
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 ivifolia |
| PubChem | 556902 |
| LOTUS | LTS0098853 |
| wikiData | Q105327630 |