Margrapine B
| Internal ID | 6adee3cd-6a28-405e-ac6f-97abf307853b |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 4-[(3,3-dimethyloxiran-2-yl)-hydroxymethyl]-1-hydroxy-3,5,6-trimethoxy-10-methylacridin-9-one |
| SMILES (Canonical) | CC1(C(O1)C(C2=C(C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)OC)C)O)OC)O)C |
| SMILES (Isomeric) | CC1(C(O1)C(C2=C(C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)OC)C)O)OC)O)C |
| InChI | InChI=1S/C22H25NO7/c1-22(2)21(30-22)19(26)15-13(28-5)9-11(24)14-17(15)23(3)16-10(18(14)25)7-8-12(27-4)20(16)29-6/h7-9,19,21,24,26H,1-6H3 |
| InChI Key | IPKWOZPFADULKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO7 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.70 |
| CHEBI:184371 |
| DTXSID001113351 |
| (-)-4-[(3,3-Dimethyl-2-oxiranyl)hydroxymethyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9(10H)-acridinone |
| 185417-69-0 |
| 4-[(3,3-Dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one |
| 4-[(3,3-dimethyloxiran-2-yl)-hydroxymethyl]-1-hydroxy-3,5,6-trimethoxy-10-methylacridin-9-one |
| 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 | 98.39% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.39% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.96% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.28% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.43% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.30% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.26% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.23% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.48% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.47% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.65% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.12% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
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.
| Citrus × aurantium |
| PubChem | 102003359 |
| LOTUS | LTS0045367 |
| wikiData | Q105117303 |