[5-acetyloxy-8-[2-(furan-3-yl)-2-hydroxyethyl]-8-(hydroxymethyl)-7-methylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 6471b24f-5c0e-4bd8-bdb6-c80cfad30cf6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [5-acetyloxy-8-[2-(furan-3-yl)-2-hydroxyethyl]-8-(hydroxymethyl)-7-methylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C(C1(CC(C3=COC=C3)O)CO)CCCC24CO4)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(CC(C3=COC=C3)O)CO)CCCC24CO4)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H34O8/c1-15-9-21(32-17(3)27)24(14-30-16(2)26)20(5-4-7-23(24)13-31-23)22(15,12-25)10-19(28)18-6-8-29-11-18/h6,8,11,15,19-21,25,28H,4-5,7,9-10,12-14H2,1-3H3 |
| InChI Key | NKNQXXHLGLAINH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-8-[2-(furan-3-yl)-2-hydroxyethyl]-8-(hydroxymethyl)-7-methylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2dfb1f90-8751-11ee-ad6b-4bc97a7f575f.jpg "2D Structure of [5-acetyloxy-8-[2-(furan-3-yl)-2-hydroxyethyl]-8-(hydroxymethyl)-7-methylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate")
| 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 | 98.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.69% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.01% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.36% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.89% | 90.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.59% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.58% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.09% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.71% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.07% | 96.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.90% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.16% | 94.08% |
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 creticum |
| PubChem | 13967139 |
| LOTUS | LTS0136448 |
| wikiData | Q105180673 |