General Information of the Compound
Compound ID
CP0110191
Compound Name
5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
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Synonyms
5-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol
5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
AC1NV3E8
AC1Q7B8J
BDBM50303006
CHEMBL517247
Mulberrofuran D
NSC-649227
NSC649227
SCHEMBL13233447
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Structure
Formula
C29H34O4
Molecular Weight
446.587
Canonical SMILES
CC(C)=CCC\C(C)=C\Cc1c(O)ccc2cc(oc12)-c1cc(O)cc(O)c1CC=C(C)C
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InChI
InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+
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InChIKey
WCJPAQJEARHLGS-KEBDBYFISA-N
Physicochemical Property
logP
7.9605
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
73.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 5467256
ChEMBL ID
CHEMBL517247
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 = 4050 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Mulberrofuran D )
Drug Name Mulberrofuran D
Target(s)
PTPN1 messenger RNA (PTPN1 mRNA)
 Target Info 
Inhibitor