[(1R,2S,3R,4R,4aR,8R,8aS)-1,3-dihydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate
Internal ID | c114af27-de36-45ad-9f00-ebba43414985 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
IUPAC Name | [(1R,2S,3R,4R,4aR,8R,8aS)-1,3-dihydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CCCC23CO3)C(C1(C)O)(C)CCC4=CC(=O)OC4)C)O |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](CCC[C@]23CO3)[C@@]([C@@]1(C)O)(C)CCC4=CC(=O)OC4)C)O |
InChI | InChI=1S/C25H36O7/c1-6-15(2)21(28)32-20-19(27)23(4)17(8-7-10-25(23)14-31-25)22(3,24(20,5)29)11-9-16-12-18(26)30-13-16/h6,12,17,19-20,27,29H,7-11,13-14H2,1-5H3/b15-6+/t17-,19+,20+,22-,23+,24+,25+/m1/s1 |
InChI Key | KRXVJMGQMINQIO-HYNWNCJASA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H36O7 |
Molecular Weight | 448.50 g/mol |
Exact Mass | 448.24610348 g/mol |
Topological Polar Surface Area (TPSA) | 106.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4R,4aR,8R,8aS)-1,3-dihydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate 2D Structure of [(1R,2S,3R,4R,4aR,8R,8aS)-1,3-dihydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-2-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/40c52880-8626-11ee-a050-5ff7c7887150.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.20% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.08% | 94.75% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.54% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.15% | 95.93% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.99% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.53% | 93.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.15% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.22% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.14% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.21% | 91.19% |
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.
Scutellaria chaematochlora |
PubChem | 11812388 |
LOTUS | LTS0094916 |
wikiData | Q105145277 |