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

Inhibitor information

CovInDB Inhibitor
CI001838
Name
(1E,6E)-1,7-Bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-4,4-bis(3-methylbut-2-enyl)hepta-1,6-diene-3,5-dione
Molecular Formula
C41H52O6
Molecular Weight
640.8 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(1E,6E)-1,7-bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-4,4-bis(3-methylbut-2-enyl)hepta-1,6-diene-3,5-dione
InChI
InChI=1S/C41H52O6/c1-29(2)19-23-41(24-20-30(3)4,39(42)17-13-33-11-15-35(37(27-33)44-9)46-25-21-31(5)6)40(43)18-14-34-12-16-36(38(28-34)45-10)47-26-22-32(7)8/h11-22,27-28H,23-26H2,1-10H3/b17-13+,18-14+
InChI Key
QZVQQCQYQVEWQY-HBKJEHTGSA-N
Canonical SMILES
COc1cc(/C=C/C(=O)C(CC=C(C)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

640.8 g/mol

Computed by RDKit

logP

7.19

Computed by ALOGPS

logS

-6.7

Computed by ALOGPS

Heavy Atom Count

47

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

18

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

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ZC1073054

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ZC1231643

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Similar Natural compounds

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NACP39907

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NACP43497

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NACP126185

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