(4'-Acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate
Internal ID | af09d109-a2b5-49e9-910b-199345bc793b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate |
SMILES (Canonical) | CC(=O)OCC1(CCC(C2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)C |
SMILES (Isomeric) | CC(=O)OCC1(CCC(C2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)C |
InChI | InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3 |
InChI Key | DESXTEYYECQGPC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H30O9 |
Molecular Weight | 462.50 g/mol |
Exact Mass | 462.18898253 g/mol |
Topological Polar Surface Area (TPSA) | 133.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of (4'-Acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate 2D Structure of (4'-Acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f8bd28e0-8734-11ee-906e-8f40e9ce7980.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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.25% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.08% | 91.19% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.87% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.74% | 91.07% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.18% | 93.04% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.00% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 83.41% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.32% | 94.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.37% | 97.25% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.34% | 97.14% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.10% | 89.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.73% | 93.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.46% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.53% | 97.05% |
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.
Isodon japonicus |
PubChem | 3264386 |
LOTUS | LTS0062531 |
wikiData | Q104977508 |