General Information of the Compound
Compound ID
CP0175106
Compound Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
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Synonyms
1,3-Benzenediol, 4-((2E)-3,7-dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-
4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI
4-(3,7-dimethylocta-2,6-dien-1-yl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
84323-14-8
AC1NQYBF
ALBAFURAN A
Albafuran
Albafuran A
BDBM50303002
C08732
CHEBI:2543
CHEMBL564896
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Structure
Formula
C24H26O4
Molecular Weight
378.468
Canonical SMILES
CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
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InChI
InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+
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InChIKey
KGOOVUKZICPAIZ-FRKPEAEDSA-N
CAS
84323-14-8
Physicochemical Property
logP
6.4518
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
73.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 5281297
ChEMBL ID
CHEMBL564896
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: PT02791, Hypoxia-inducible factor 1-alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000273 Hep 3B2.1-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3510 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ALBAFURAN A )
Drug Name ALBAFURAN A
Target(s)
PTPN1 messenger RNA (PTPN1 mRNA)
 Target Info 
Inhibitor