1-Deoxy-2beta,3beta-epoxynagilactone A
| Internal ID | dc36101a-d1a9-49aa-984f-7475800a05dd |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-diene-4,11-dione |
| SMILES (Canonical) | CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC5C(C4(C(=O)O3)C)O5)C)O |
| SMILES (Isomeric) | CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC5C(C4(C(=O)O3)C)O5)C)O |
| InChI | InChI=1S/C19H22O6/c1-7(2)13-11-8(5-10(20)24-13)18(3)6-9-16(23-9)19(4)15(18)14(12(11)21)25-17(19)22/h5,7,9,12,14-16,21H,6H2,1-4H3 |
| InChI Key | ACXQJXRUXSASPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 0.70 |
| 1-Deoxy-2beta,3beta-epoxynagilactone A |
| DTXSID10922941 |
| 2H,7H-Furo(2',3',4':4,5)oxireno(6,7)naphtho(2,1-c)pyran-2,7-dione, 1a,1b,3a,4,8b,8c,9,9a-octahydro-4-hydroxy-1b,8b-dimethyl-5-(1-methylethyl)-, (1aS-(1aalpha,1bbeta,3abeta,4alpha,8balpha,8cbeta,9aalpha))- |
| 2H,7H-Furo(2',3',4':4,5)oxireno(6,7)naphtho(2,1-c)pyran-2,7-dione,1a,1b,3a,4,8b,8c,9,9a-octahydro-4-hydroxy-1b,8b-dimethyl-5-(1-methylethyl)-, (1aR-(1aalpha,1balpha,3alpha,4beta,8bbeta,8calpha,9aalpha))- |
| 70469-55-5 |
| 4-Hydroxy-1b,8b-dimethyl-5-(propan-2-yl)-1a,1b,3a,4,8b,8c,9,9a-octahydro-2H,7H-furo[2',3',4':4,5]oxireno[6,7]naphtho[2,1-c]pyran-2,7-dione |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.23% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.79% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.82% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.49% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.34% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.15% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.26% | 91.07% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.12% | 83.10% |
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.
| Nageia nagi |
| PubChem | 155554 |
| LOTUS | LTS0219316 |
| wikiData | Q82896738 |