[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 3-hydroxy-2-methylidenebutanoate
Internal ID | daf5d858-6509-45ad-b5f5-c29849d39cc7 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 3-hydroxy-2-methylidenebutanoate |
SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)CCCC24CO4)COC(=O)C(=C)C(C)O)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C(=C)C(C)O)OC(=O)C |
InChI | InChI=1S/C27H38O8/c1-16-11-22(35-19(4)29)27(15-33-24(31)17(2)18(3)28)21(7-6-9-26(27)14-34-26)25(16,5)10-8-20-12-23(30)32-13-20/h12,16,18,21-22,28H,2,6-11,13-15H2,1,3-5H3/t16-,18?,21-,22+,25+,26+,27+/m1/s1 |
InChI Key | KACNHTHLIACRKY-GTKADIPGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H38O8 |
Molecular Weight | 490.60 g/mol |
Exact Mass | 490.25666817 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 3.00 |
There are no found synonyms. |
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 | 98.73% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.03% | 82.69% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.41% | 83.82% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.17% | 94.80% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.60% | 96.47% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.08% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.13% | 91.19% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.74% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.53% | 93.04% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.42% | 85.14% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.15% | 86.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.86% | 83.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.90% | 95.71% |
CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.43% | 89.50% |
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.
Ajuga decumbens |
PubChem | 15276268 |
LOTUS | LTS0087637 |
wikiData | Q105137786 |