(1E,6E)-1,7-Bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-4-[(2E)-3,7-dimethylocta-2,6-dienyl]hepta-1,6-diene-3,5-dione

Inhibitor information

CovInDB Inhibitor
CI001825
Name
(1E,6E)-1,7-Bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-4-[(2E)-3,7-dimethylocta-2,6-dienyl]hepta-1,6-diene-3,5-dione
Molecular Formula
C51H68O6
Molecular Weight
777.1 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(1E,6E)-1,7-bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxy-phenyl]-4-[(2E)-3,7-dimethylocta-2,6-dienyl]hepta-1,6-diene-3,5-dione
InChI
InChI=1S/C51H68O6/c1-37(2)15-12-18-40(7)21-26-45(46(52)27-22-43-24-29-48(50(35-43)54-10)56-33-31-41(8)19-13-16-38(3)4)47(53)28-23-44-25-30-49(51(36-44)55-11)57-34-32-42(9)20-14-17-39(5)6/h15-17,21-25,27-32,35-36,45H,12-14,18-20,26,33-34H2,1-11H3/b27-22+,28-23+,40-21+,41-31+,42-32+
InChI Key
ZVHOQPYAJRXQOK-ACPQRTMYSA-N
Canonical SMILES
COc1cc(/C=C/C(=O)C(C/C=C(\C)CCC=C(C)C)C(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

777.1 g/mol

Computed by RDKit

logP

8.76

Computed by ALOGPS

logS

-6.82

Computed by ALOGPS

Heavy Atom Count

57

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

24

Computed by RDKit

Topological Polar Surface Area

74.22 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: 0.51



Similar Natural compounds

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NACP43497

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NACP126185

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NACP39907

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NACP165340

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