General Information of the Compound
Compound ID
CP0060338
Compound Name
CHEBI:28329
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Synonyms
2',4,8-Trimethylpsoralen
2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one
3902-71-4
4,5',8-Trimethylpsoralen
4,5',8-Trimethylpsoralene
4,8,5'-Trimethylpsoralen
7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-
BRN 0221723
EINECS 223-459-0
Elder 8011
NSC 71047
NSC-71047
NSC71047
TRIOXSALIN
Trimethylpsoralen
Trioxisaleno
Trioxisaleno [INN-Spanish]
Trioxsalen
Trioxysalen
Trioxysalene
Trioxysalene [INN-French]
Trioxysalenum
Trioxysalenum [INN-Latin]
Trisoralen
UNII-Y6UY8OV51T
Y6UY8OV51T
trioxsalen
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Structure
Formula
C14H12O3
Molecular Weight
228.247
Canonical SMILES
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
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InChI
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
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InChIKey
FMHHVULEAZTJMA-UHFFFAOYSA-N
CAS
3902-71-4
Physicochemical Property
logP
3.46446
Rotatable Bonds
0
Heavy Atom Count
17
Polar Areas
43.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 5585
SID: 14773742
ChEMBL ID
CHEMBL1475
DrugBank ID
DB04571
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: PT00918, Amine oxidase [flavin-containing] A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 831 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Trioxsalen )
Drug Name Trioxsalen
Indication
Vitiligo
Approved