[5-Acetyloxy-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-8-formyl-7-methyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
Internal ID | 4bcca6f0-297c-4043-b66c-05e84d1ee9ed |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [5-acetyloxy-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-8-formyl-7-methyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
SMILES (Canonical) | CC1C(=O)C(C2(C(C1(CC(C3=COC=C3)OC(=O)C)C=O)CCCC24CO4)COC(=O)C)OC(=O)C |
SMILES (Isomeric) | CC1C(=O)C(C2(C(C1(CC(C3=COC=C3)OC(=O)C)C=O)CCCC24CO4)COC(=O)C)OC(=O)C |
InChI | InChI=1S/C26H32O10/c1-15-22(31)23(36-18(4)30)26(14-33-16(2)28)21(6-5-8-25(26)13-34-25)24(15,12-27)10-20(35-17(3)29)19-7-9-32-11-19/h7,9,11-12,15,20-21,23H,5-6,8,10,13-14H2,1-4H3 |
InChI Key | URHLTJDMQKKDKP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H32O10 |
Molecular Weight | 504.50 g/mol |
Exact Mass | 504.19954721 g/mol |
Topological Polar Surface Area (TPSA) | 139.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
![2D Structure of [5-Acetyloxy-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-8-formyl-7-methyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate 2D Structure of [5-Acetyloxy-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-8-formyl-7-methyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5caeb800-8767-11ee-a828-09b753520844.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 |
---|---|---|---|---|
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.36% | 94.80% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.59% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.48% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.89% | 95.71% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.79% | 90.17% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.59% | 82.69% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 82.91% | 97.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.32% | 97.25% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.19% | 96.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.37% | 97.28% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.02% | 100.00% |
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.
Teucrium lanigerum |
PubChem | 162985051 |
LOTUS | LTS0153470 |
wikiData | Q105277780 |