General Information of the Compound
Compound ID
CP0048520
Compound Name
6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone
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Synonyms
5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, .delta.-lactone
5-Benzofuranacrylic acid, 6-hydroxy-7-methoxy-, delta-lactone
6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone
7-Furocoumarin
8 Methoxypsoralen
8-METHOXYPSORALEN + UVA (SEE ALSO C55903)
8-MOP
8-Methoxy
8-Methoxy(furano-3'.2':6.7-coumarin)
8-Methoxy-(furano-3'.2':6.7-coumarin)
8-Methoxy-2',3',6,7-furocoumarin
8-Methoxy-4',5',6,7-furocoumarin
8-Methoxy-4',5':6,7-furocoumarin
8-Methoxy-[furano-3'.2':6.7-coumarin]
8-Methoxyfuranocoumarin
8-Methoxypsoralen
8-Methoxypsoralen with ultraviolet A therapy
8-Methoxypsoralene
8-methoxyfuranocoumarins
8-methoxyfurocoumarins
8MO
8MOP
9-(methyloxy)-7H-furo[3,2-g]chromen-7-one
9-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one
9-Methoxy-7H-furo(3,2-g)benzopyran-7-one
9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one
9-Methoxy-7H-furo[3,2-g]chromen-7-one
9-Methoxyfuro(3,2-g)chromen-7-one
9-Methoxyfuro[3,2-g][1]benzopyran-7-one
9-Methoxypsoralen
9-metho xy-7H-furo(3,2-g)benzopyran-7-one
9-methoxyfuro[3,2-g]chromen-7-one
Ammodin
Ammoidin
An 8-methoxyfurocoumarin
Boehringer Ingelheim Brand of Methoxsalen
Canderm Brand of Methoxsalen
Chinoin Brand of Methoxsalen
DB Brand of Methoxsalen
Delta Brand of Methoxsalen
Deltasoralen
Dermatech Brand of Methoxsalen
Dermox
Galderma Brand of Methoxsalen
Geroxalen
ICN Brand 1 of Methoxsalen
ICN Brand 2 of Methoxsalen
ICN Brand 3 of Methoxsalen
Meladinin
Meladinin (VAN)
Meladinina
Meladinine
Meladoxen
Meloxine
Methoxa Dome
Methoxa-Dome
Methoxalen
Methoxaten
Methoxsalen
Methoxsalen (JP15/USP)
Methoxsalen Canderm Brand
Methoxsalen Chinoin Brand
Methoxsalen Delta Brand
Methoxsalen Dermatech Brand
Methoxsalen Mex-America Brand
Methoxsalen Sanofi-Synthelabo Brand
Methoxsalen [BAN:JAN]
Methoxsalen plus ultraviolet radiation
Methoxsalen with ultra-violet A theraphy
Methoxy-8-psoralen
Mex America Brand of Methoxsalen
Mex-America Brand of Methoxsalen
New-Meladinin
O-methylxanthotoxol
OXSORALEN (TN)
Oxoralen
Oxsoralen
Oxsoralen (TN)
Oxsoralen Ul tra
Oxsoralen Ultra
Oxsoralen lotion
Oxsoralen-ultra
Oxypsoralen
Proralone-mop
Psoralen-mop
Psoralon-MOP
Puvalen
Puvamet
Sanofi Synthelabo Brand of Methoxsalen
Sanofi-Synthelabo Brand of Methoxsalen
Ultra Mop
Ultramop
Ultramop Lotion
Uvadex
X0009
XANTHOTOXIN
Xanthotoxine
Zanthotoxin
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Structure
Formula
C12H8O4
Molecular Weight
216.192
Canonical SMILES
COc1c2occc2cc2ccc(=O)oc12
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InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
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InChIKey
QXKHYNVANLEOEG-UHFFFAOYSA-N
CAS
12692-94-3
10-32-2
298-81-7
Physicochemical Property
logP
2.5478
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
52.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
16

"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: 4114
SID: 14822550
ChEMBL ID
CHEMBL416
DrugBank ID
DB00553
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: PT01002, Cytochrome P450 1A2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Methoxsalen )
Drug Name Methoxsalen
Indication
Cutaneous T-cell lymphoma
Approved
Psoriasis vulgaris
Approved
Target(s)
Cytochrome P450 2A6 (CYP2A6)
Binder