| General Property |
| Molceule ID (DB) | EGIN0003877 |
| Inhibitor Class | Betaenone |
| Molecule Name in Refrence Article | 1 compound |
| IUPAC Name | (2S,3R,4R,4aR,5R,7R,8aR)-3-[(2R)-butan-2-yl]-2,7,8a-trihydroxy-4-[(2E)-3-methoxyprop-2-enoyl]-2,4,5,7-tetramethyl-decahydronaphthalen-1-one |
| Formula | C22H36O6 |
| Mass | 396.5176 |
| Exact Mass | 396.2511889 |
| Composition | C (66.64%), H (9.15%), O (24.21%) |
| Atom Count | 64 |
| PI | 4.81 |
| Smiles | [C@@H]1([C@](C(=O)[C@@]2([C@@H]([C@@]1(C(=O)/C=C/OC)C)[C@@H](C[C@](C2)(O)C)C)O)(C)O)[C@@H](CC)C |
| InChI | 1S/C22H36O6/c1-8-13(2)16-20(5,15(23)9-10-28-7)17-14(3)11-19(4,25)12-22(17,27)18(24)21(16,6)26/h9-10,
13-14,16-17,25-27H,8,11-12H2,1-7H3/b10-9+/t13-,14-,16-,17-,19-,20-,21+,22-/m1/s1 |
| InChIKey | ONZDNBGTAVEQQN-QCVLSFQNSA-N |
| 2D Structure |  | Structure Backbone |  |
|
| 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 | 10869191 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | CDK4/cyclin-D1 | PKC epsilon | ALL |
| Pub Chem Link |
10644450
|
| Drug Bank Link | - |
| ChemSpider Link | 8819809 10235710 |
| ChEMBL Link | CHEMBL498247 |
