(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]hepta-1,6-diene-3,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI000955
- Name
- (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]hepta-1,6-diene-3,5-dione
- Molecular Formula
- C26H28O6
- Molecular Weight
- 436.5 g/mol
- Structure
-
- IUPAC Name
- (1E,6E)-1-(4-hydroxy-3-methoxy-phenyl)-7-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]hepta-1,6-diene-3,5-dione
- InChI
- InChI=1S/C26H28O6/c1-18(2)13-14-32-24-12-8-20(16-26(24)31-4)6-10-22(28)17-21(27)9-5-19-7-11-23(29)25(15-19)30-3/h5-13,15-16,29H,14,17H2,1-4H3/b9-5+,10-6+
- InChI Key
- FJHTWRCTYMUEBC-NXZHAISVSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
436.5 g/mol
Computed by RDKit
- logP
-
4.44
Computed by ALOGPS
- logS
-
-5.8
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
82.06 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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