General Information of the Compound
Compound ID
CP0554691
Compound Name
7-methoxy-8-prop-2-enylchromen-2-one
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Structure
Formula
C13H12O3
Molecular Weight
216.236
Canonical SMILES
COc1ccc2ccc(=O)oc2c1CC=C
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InChI
InChI=1S/C13H12O3/c1-3-4-10-11(15-2)7-5-9-6-8-12(14)16-13(9)10/h3,5-8H,1,4H2,2H3
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InChIKey
GSJJPFOIZRCDPP-UHFFFAOYSA-N
Physicochemical Property
logP
2.5301
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
39.44
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
16

"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: 849844
ChEMBL ID
CHEMBL80175
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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 > 18497.96522 nM
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