(1E,6E)-1,7-Bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-4-(3-methylbut-2-enyl)hepta-1,6-diene-3,5-dione

Inhibitor information

CovInDB Inhibitor
CI001833
Name
(1E,6E)-1,7-Bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-4-(3-methylbut-2-enyl)hepta-1,6-diene-3,5-dione
Molecular Formula
C36H44O6
Molecular Weight
572.7 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(1E,6E)-1,7-bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-4-(3-methylbut-2-enyl)hepta-1,6-diene-3,5-dione
InChI
InChI=1S/C36H44O6/c1-25(2)9-14-30(31(37)15-10-28-12-17-33(35(23-28)39-7)41-21-19-26(3)4)32(38)16-11-29-13-18-34(36(24-29)40-8)42-22-20-27(5)6/h9-13,15-20,23-24,30H,14,21-22H2,1-8H3/b15-10+,16-11+
InChI Key
HUDMOFCNNMXLSF-RWPWKDLBSA-N
Canonical SMILES
COc1cc(/C=C/C(=O)C(CC=C(C)C)C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

572.7 g/mol

Computed by RDKit

logP

6.39

Computed by ALOGPS

logS

-6.52

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

0

Computed by RDKit

Rotatable Bond Count

16

Computed by RDKit

Topological Polar Surface Area

71.06 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


Similar compounds in Virtual Screening library

  Download

ZC1073054

Similarity Score: 0.62



Similar Natural compounds

  Download

NACP39907

Similarity Score: 0.63

NACP43497

Similarity Score: 0.53

NACP126185

Similarity Score: 0.51