General Information of the Compound
Compound ID
CP0001599
Compound Name
(9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)
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Synonyms
482-44-0
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]-
8-Isoamylenoxypsoralen
8-Isopentenyloxypsoralene
9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one
9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one
9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
AI3-61725
Ammidin
CCRIS 4346
CHEBI:5885
CHEMBL453805
EINECS 207-581-1
HSDB 3497
IMPERATORIN
K713N25C78
Marmelide
Marmelosin
NSC 402949
OLOOJGVNMBJLLR-UHFFFAOYSA-N
Pentosalen
UNII-K713N25C78
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Structure
Formula
C16H14O4
Molecular Weight
270.284
Canonical SMILES
CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
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InChI
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
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InChIKey
OLOOJGVNMBJLLR-UHFFFAOYSA-N
CAS
482-44-0
70102-00-0
Physicochemical Property
logP
3.8842
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
52.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 10212
SID: 14824077
ChEMBL ID
CHEMBL453805
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: PT01546, ATP-dependent translocase ABCB1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000105 LS180
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 28000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( IMPERATORIN )
Drug Name IMPERATORIN
Target(s)
5-HT 7 receptor (HTR7)
 Target Info 
Inhibitor