[(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
Internal ID | 51d92188-380a-4e4a-8959-68a3e22111b2 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
IUPAC Name | [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OCC1=CCCC2(C1CC(CC2)C(=C)C(=O)OC)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)OCC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)OC)C |
InChI | InChI=1S/C21H30O4/c1-6-14(2)19(22)25-13-17-8-7-10-21(4)11-9-16(12-18(17)21)15(3)20(23)24-5/h6,8,16,18H,3,7,9-13H2,1-2,4-5H3/b14-6+/t16-,18+,21-/m1/s1 |
InChI Key | XZOUGSIJROFAMB-DNWBUVRSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H30O4 |
Molecular Weight | 346.50 g/mol |
Exact Mass | 346.21440943 g/mol |
Topological Polar Surface Area (TPSA) | 52.60 Ų |
XlogP | 4.70 |
There are no found synonyms. |
![2D Structure of [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate 2D Structure of [(4aR,7R,8aR)-7-(3-methoxy-3-oxoprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a5bae0d0-859d-11ee-a382-07090042db20.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.25% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.77% | 90.17% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.97% | 91.07% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.76% | 85.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.87% | 82.69% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.73% | 96.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.75% | 97.21% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.71% | 97.50% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.75% | 93.03% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.24% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
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.
Cassinia uncata |
PubChem | 162895354 |
LOTUS | LTS0080387 |
wikiData | Q105345080 |