General Information of the Compound
Compound ID
CP0082336
Compound Name
(E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
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Synonyms
(E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
(E)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxy-phenyl)-propenone
4-Hydroxylonchocarpin
4-Hydroxylonchocharpin
4-hydroxylonchocarpin
52801-22-6
56083-03-5
AC1NYR2W
BDBM50240945
CHEMBL362378
Isobavachromene
LMPK12120077
MolPort-003-804-213
SCHEMBL19960679
ZINC14557836
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Structure
Formula
C20H18O4
Molecular Weight
322.36
Canonical SMILES
CC1(C)Oc2ccc(C(=O)\C=C\c3ccc(O)cc3)c(O)c2C=C1
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InChI
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+
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InChIKey
IQHPDUUSMBMDGN-WEVVVXLNSA-N
Physicochemical Property
logP
4.1781
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5889042
SID: 15445442
ChEMBL ID
CHEMBL362378
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04197, Ornithine decarboxylase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 27000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-hydroxylonchocarpin )
Drug Name 4-hydroxylonchocarpin
Target(s)
Ornithine decarboxylase (ODC1)
 Target Info 
Inhibitor