2-(2,3-Dimethyloxiran-2-yl)-5,11-dihydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
| Internal ID | ab62ec81-b37d-4428-bb68-4f547820c8b0 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | 2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2(C)NC)C3=C(C4=C(C=C3)C(=O)C5=CC(=C6C(=O)C=C(OC6=C5C4=O)C7(C(O7)C)C)O)O)C)OC)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(OC(CC2(C)NC)C3=C(C4=C(C=C3)C(=O)C5=CC(=C6C(=O)C=C(OC6=C5C4=O)C7(C(O7)C)C)O)O)C)OC)O |
| InChI | InChI=1S/C36H41NO12/c1-14-29(40)22(44-7)12-25(46-14)48-34-15(2)45-23(13-35(34,4)37-6)17-8-9-18-26(31(17)42)32(43)27-19(30(18)41)10-20(38)28-21(39)11-24(47-33(27)28)36(5)16(3)49-36/h8-11,14-16,22-23,25,29,34,37-38,40,42H,12-13H2,1-7H3 |
| InChI Key | CJQINBXVKXTMSP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H41NO12 |
| Molecular Weight | 679.70 g/mol |
| Exact Mass | 679.26287574 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 2.80 |
| 1,5-Anhydro-2,3,6-trideoxy-4-O-(2,6-dideoxy-3-O-methylhexopyranosyl)-1-[2-(2,3-dimethyloxiran-2-yl)-5,11-dihydroxy-4,7,12-trioxo-7,12-dihydro-4H-anthra[1,2-b]pyran-10-yl]-3-methyl-3-(methylamino)hexitol |
![2D Structure of 2-(2,3-Dimethyloxiran-2-yl)-5,11-dihydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b7477420-862b-11ee-b9a9-7564da64fd7d.jpg "2D Structure of 2-(2,3-Dimethyloxiran-2-yl)-5,11-dihydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]naphtho[2,3-h]chromene-4,7,12-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.63% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.03% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.53% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.71% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 91.72% | 91.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.10% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.88% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.88% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.63% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.95% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.67% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.92% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.68% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.38% | 97.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.27% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.00% | 85.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.36% | 96.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.33% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.18% | 91.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.11% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.08% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.89% | 96.21% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.51% | 81.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.82% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.58% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.45% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.78% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.23% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.03% | 95.93% |
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.
| There are no matching plants. |
| PubChem | 5488701 |
| LOTUS | LTS0104213 |
| wikiData | Q77278977 |