Details of the Drug

General Information of Drug (ID: DMS2WIN)

Drug Name
Delphinidin
Synonyms IdB-1056; 3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride; 3,3',4',5,5',7-Hexahydroxyflavylium chloride;3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrilium chloride
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 338.69
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C15H11ClO7
IUPAC Name
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
InChI
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H
InChIKey
FFNDMZIBVDSQFI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68245
ChEBI ID
CHEBI:38701
CAS Number
8012-95-1
TTD ID
D0ZN1R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Modulator [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [2]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [3]
Bcl-2 homologous antagonist/killer (BAK1) OTDP6ILW BAK_HUMAN Gene/Protein Processing [4]
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [5]
Bcl2-associated agonist of cell death (BAD) OT63ERYM BAD_HUMAN Gene/Protein Processing [5]
BH3-interacting domain death agonist (BID) OTOSHSHU BID_HUMAN Gene/Protein Processing [6]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [4]
Cadherin-2 (CDH2) OTH0Y56P CADH2_HUMAN Gene/Protein Processing [4]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [3]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiovascular disease
ICD Disease Classification BA00-BE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Delphinidin, a dietary anthocyanidin, inhibits vascular endothelial growth factor receptor-2 phosphorylation. Carcinogenesis. 2006 May;27(5):989-96.
2 Delphinidin attenuates stress injury induced by oxidized low-density lipoprotein in human umbilical vein endothelial cells. Chem Biol Interact. 2010 Jan 5;183(1):105-12. doi: 10.1016/j.cbi.2009.09.024.
3 Induction of apoptosis by the Anthocyanidins through regulation of Bcl-2 gene and activation of c-Jun N-terminal kinase cascade in hepatoma cells. J Agric Food Chem. 2005 Mar 9;53(5):1740-9. doi: 10.1021/jf048955e.
4 Delphinidin induces apoptosis and inhibits epithelial-to-mesenchymal transition via the ERK/p38 MAPK-signaling pathway in human osteosarcoma cell lines. Environ Toxicol. 2018 Jun;33(6):640-649. doi: 10.1002/tox.22548. Epub 2018 Feb 16.
5 Delphinidin modulates JAK/STAT3 and MAPKinase signaling to induce apoptosis in HCT116 cells. Environ Toxicol. 2021 Aug;36(8):1557-1566. doi: 10.1002/tox.23152. Epub 2021 May 6.
6 Delphinidin induces cytotoxicity and potentiates cytocidal effect in combination with arsenite in an acute promyelocytic leukemia NB4 cell line. Oncol Rep. 2015 Jul;34(1):431-8. doi: 10.3892/or.2015.3963. Epub 2015 May 8.