General Information of the Compound
Compound ID
CP0491697
Compound Name
7-(2-oxopropoxy)-8-prop-2-enylchromen-2-one
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Structure
Formula
C15H14O4
Molecular Weight
258.273
Canonical SMILES
CC(=O)COc1ccc2ccc(=O)oc2c1CC=C
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InChI
InChI=1S/C15H14O4/c1-3-4-12-13(18-9-10(2)16)7-5-11-6-8-14(17)19-15(11)12/h3,5-8H,1,4,9H2,2H3
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InChIKey
CZNNJMMDQMMXRM-UHFFFAOYSA-N
Physicochemical Property
logP
2.4893
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
56.51
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 44315719
ChEMBL ID
CHEMBL77167
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 > 77438.33972 nM
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