Details of the Drug

General Information of Drug (ID: DMIZJ8M)

Drug Name
Psoralen
Synonyms
Psoralen; 66-97-7; 7H-Furo[3,2-g]chromen-7-one; Ficusin; Furocoumarin; Psoralene; 7H-Furo[3,2-g][1]benzopyran-7-one; Psorline-P; 6,7-Furanocoumarin; furo[3,2-g]chromen-7-one; Furo[3,2-g]coumarin; Furo(4',5',6,7)coumarin; Furo(2',3',7,6)coumarin; Furo(3,2-g)-coumarin; Furo[4',5':6,7]coumarin; Furo[2',3':7,6]coumarin; NSC 404562; UNII-KTZ7ZCN2EX; 7H-Furo(3,2-g)(1)benzopyran-7-one; 7H-Furo[3,2-g]benzopyran-7-one; CCRIS 4343; Furo[2'.3':7.6]coumarin; HSDB 3528; KTZ7ZCN2EX; EINECS 200-639-7; 6-Hydroxy-5-benzofuranacrylic acid beta-lacto
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 186.16
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H6O3
IUPAC Name
furo[3,2-g]chromen-7-one
Canonical SMILES
C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
InChI
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
InChIKey
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6199
ChEBI ID
CHEBI:27616
CAS Number
66-97-7
UNII
KTZ7ZCN2EX
DrugBank ID
DB18665
TTD ID
D00VUI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [2]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [2]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [2]
Cyclic AMP-dependent transcription factor ATF-4 (ATF4) OTRFV19J ATF4_HUMAN Gene/Protein Processing [2]
Cyclic AMP-dependent transcription factor ATF-6 alpha (ATF6) OTAFHAVI ATF6A_HUMAN Gene/Protein Processing [2]
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Gene/Protein Processing [3]
DNA damage-inducible transcript 3 protein (DDIT3) OTI8YKKE DDIT3_HUMAN Gene/Protein Processing [2]
Endoplasmic reticulum chaperone BiP (HSPA5) OTFUIRAO BIP_HUMAN Gene/Protein Processing [2]
Eukaryotic translation initiation factor 2-alpha kinase 3 (EIF2AK3) OT0DZGY4 E2AK3_HUMAN Post-Translational Modifications [2]
Eukaryotic translation initiation factor 2A (EIF2A) OTWXELQP EIF2A_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of rat brain monoamine oxidase activities by psoralen and isopsoralen: implications for the treatment of affective disorders. Pharmacol Toxicol. 2001 Feb;88(2):75-80.
2 Psoralen induces hepatic toxicity through PERK and ATF6 related ER stress pathways in HepG2 cells. Toxicol Mech Methods. 2020 Jan;30(1):39-47. doi: 10.1080/15376516.2019.1650150. Epub 2019 Aug 20.
3 Distribution of furanocoumarins in grapefruit juice fractions. J Agric Food Chem. 2005 Jun 29;53(13):5158-63.