(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]hepta-1,6-diene-3,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI001827
- Name
- (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]hepta-1,6-diene-3,5-dione
- Molecular Formula
- C36H44O6
- Molecular Weight
- 572.7 g/mol
- Structure
-
- IUPAC Name
- (1E,6E)-1-(4-hydroxy-3-methoxy-phenyl)-7-[3-methoxy-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]hepta-1,6-diene-3,5-dione
- InChI
- InChI=1S/C36H44O6/c1-26(2)9-7-10-27(3)11-8-12-28(4)21-22-42-34-20-16-30(24-36(34)41-6)14-18-32(38)25-31(37)17-13-29-15-19-33(39)35(23-29)40-5/h9,11,13-21,23-24,39H,7-8,10,12,22,25H2,1-6H3/b17-13+,18-14+,27-11+,28-21+
- InChI Key
- UMWDQHFMMBRBRR-WYACPPMPSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
572.7 g/mol
Computed by RDKit
- logP
-
6.93
Computed by ALOGPS
- logS
-
-6.55
Computed by ALOGPS
- Heavy Atom Count
-
42
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
-
17
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 |
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