General Information of Drug (ID: DM7V2LG)

Drug Name
Chrysin
Synonyms
chrysin; 480-40-0; 5,7-Dihydroxyflavone; Chrysine; 5,7-Dihydroxy-2-phenyl-4H-chromen-4-one; Crysin; 5,7-dihydroxy-2-phenylchromen-4-one; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-; UNII-3CN01F5ZJ5; NSC-407436; FLAVONE, 5,7-DIHYDROXY-; EINECS 207-549-7; NSC407436; 5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one; CHEMBL117; NSC 407436; 5,7-Dihydroxy-2-phenyl-chromen-4-one; BRN 0233276; 3CN01F5ZJ5; CHEBI:75095; RTIXKCRFFJGDFG-UHFFFAOYSA-N; 5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one; MFCD00006834; Chrysin, 99+%; CAS-480-40-0
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 254.24
Topological Polar Surface Area (xlogp) 2.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H10O4
IUPAC Name
5,7-dihydroxy-2-phenylchromen-4-one
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
InChI
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
InChIKey
RTIXKCRFFJGDFG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281607
ChEBI ID
CHEBI:75095
CAS Number
480-40-0
DrugBank ID
DB15581
TTD ID
D01UYI
VARIDT ID
DR01258
INTEDE ID
DR1939

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [2]
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [3]
Cyclin-dependent kinase 6 (CDK6) TTO0FDJ CDK6_HUMAN Inhibitor [4]
Cytochrome P450 1B1 (CYP1B1) TTI84H7 CP1B1_HUMAN Inhibitor [1]
Plasmodium Oxoacyl-[acyl-carrier protein] reductase (Malaria fabG) TTBE4IR Q965D6_PLAFA Inhibitor [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [6]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DEYGVN4 UD11_HUMAN Substrate [7]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DE85D2P UD19_HUMAN Substrate [7]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DE2GB8N UD18_HUMAN Substrate [7]
UDP-glucuronosyltransferase 1A7 (UGT1A7) DEZO4N3 UD17_HUMAN Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Breast cancer resistance protein (ABCG2) DTP BCRP 1.07E-06 -3.94E-01 -6.94E-01
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME UGT1A1 1.04E-03 -7.68E-02 -3.85E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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