General Property |
Molceule ID (DB) | EGIN0004173 |
Inhibitor Class | Anthraquinone |
Molecule Name in Refrence Article | 4_5_atropisomer compound |
IUPAC Name | 1,7-dihydroxy-3-methoxy-6-methyl-2-[(5S,6R,7R,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-5,6,7,8,9,10-hexahydroanthracen-1-yl]-9,10-dihydroanthracene-9,10-dione |
Formula | C32H26O13 |
Mass | 618.541 |
Exact Mass | 618.1373409 |
Composition | C (62.14%), H (4.24%), O (33.63%) |
Atom Count | 71 |
PI | 2.12 |
Smiles | c1(cc(c2c(c1c1c(cc3c(c1O)C(=O)c1c(C3=O)cc(c(c1)O)C)OC)C(=O)C1=C(C2=O)[C@@H]([C@H]([C@]([C@@H]1O)(C)O)O)O)O)OC |
InChI | 1S/C32H26O13/c1-9-5-10-11(6-13(9)33)25(36)17-12(24(10)35)7-15(44-3)20(26(17)37)19-16(45-4)8-14(34)18
-21(19)28(39)23-22(27(18)38)29(40)31(42)32(2,43)30(23)41/h5-8,29-31,33-34,37,40-43H,1-4H3/t29-,30+,3
1+,32+/m0/s1 |
InChIKey | WNKYPOGUIDZODB-SYEZAVJTSA-N |
2D Structure | ![](./image/EGIN0004173.png) | Structure Backbone | ![](./frame/f_EGIN0004173.png) |
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View Structure in Jmol | Click to view 3 d structure Download Mol File |
Drug Like Property | Druglikeliness |
Symmetry & Geometry | Symmetry And Geometrical Information |
Activity & Binding | Activity against isoform and covalant binding information |
Topological Properties | Descriptors |
Reference | 19271717 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | ARK5 | Aurora A | Aurora B | B-RAF-VE | CDK4/CycD1 | COT | EPHB4 | FAK | FLT3 | IGF1R | InsR | MET | PDGFR beta | SAK | SRC | TIE2 | VEGFR2 | VEGFR3 | ALL |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 24622033 28537519 |
ChEMBL Link | CHEMBL554993 |