General Information of the Compound
Compound ID
CP0498664
Compound Name
4-hydroxy-5'-methoxy-6'',6''-dimethyl-pyran[2'',3'',3',4']stilbene
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Structure
Formula
C20H20O3
Molecular Weight
308.377
Canonical SMILES
COc1cc(\C=C\c2ccc(O)cc2)cc2OC(C)(C)C=Cc12
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InChI
InChI=1S/C20H20O3/c1-20(2)11-10-17-18(22-3)12-15(13-19(17)23-20)5-4-14-6-8-16(21)9-7-14/h4-13,21H,1-3H3/b5-4+
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InChIKey
FQMHTDGEFUNXNZ-SNAWJCMRSA-N
Physicochemical Property
logP
4.7554
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
38.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 10542828
SID: 15569567
ChEMBL ID
CHEMBL463404
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 5200 nM
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