(1E,6E)-1-[4-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI001839
- Name
- (1E,6E)-1-[4-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
- Molecular Formula
- C31H36O6
- Molecular Weight
- 504.6 g/mol
- Structure
-
- IUPAC Name
- (1E,6E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxy-phenyl]-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione
- InChI
- InChI=1S/C31H36O6/c1-22(2)7-6-8-23(3)17-18-37-29-16-12-25(20-31(29)36-5)10-14-27(33)21-26(32)13-9-24-11-15-28(34)30(19-24)35-4/h7,9-17,19-20,34H,6,8,18,21H2,1-5H3/b13-9+,14-10+,23-17+
- InChI Key
- ILBSAFMILPKKJD-IDNFMCKDSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.6 g/mol
Computed by RDKit
- logP
-
5.42
Computed by ALOGPS
- logS
-
-6.32
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
14
Computed by RDKit
- Topological Polar Surface Area
-
82.06 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|