Curcumin
Inhibitor information
- CovInDB Inhibitor
- CI000144
- Name
- Curcumin
- Molecular Formula
- IC21H20O6
- Molecular Weight
- 368.4 g/mol
- Structure
-
- IUPAC Name
- (1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione
- InChI
- InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
- InChI Key
- VFLDPWHFBUODDF-FCXRPNKRSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
368.4 g/mol
Computed by RDKit
- logP
-
3.62
Computed by ALOGPS
- logS
-
-4.81
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
93.06 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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