Details of the Drug

General Information of Drug (ID: DMNWIYM)

• Drug Name: Flavanone
• Synonyms: FLAVANONE; 487-26-3; 2-Phenylchroman-4-one; 2,3-Dihydroflavone; 2-Phenyl-4-chromanone; 4-Flavanone; 2,3-Dihydro-2-phenyl-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 2,3-dihydro-2-phenyl-; 2-Phenyl-2,3-dihydro-4H-chromen-4-one; NSC-50393; 2,3-Dihydro-2-phenyl-4H-benzopyran-4-one; 2-Phenyl-chroman-4-one; 2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one; EINECS 207-654-8; NSC 50393; BRN 0183227; MLS002667384; CHEMBL274318; CHEBI:5070; ZONYXWQDUYMKFB-UHFFFAOYSA-N; NSC50393; 2-phenyl-2,3-dihydrochromen-4-one; MFCD00006841; (-)-Flavanone

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 224.25
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H12O2
  IUPAC Name: 2-phenyl-2,3-dihydrochromen-4-one
  Canonical SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
  InChI: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
  InChIKey: ZONYXWQDUYMKFB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10251
  ChEBI ID: CHEMBL274318
  CAS Number: 487-26-3
  TTD ID: D0B4VE
  INTEDE ID: DR2357
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_HUMAN	Inhibitor	[2]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Biphenyl dioxygenase (bphC) Main DME	DEUX61H	BPHC_PSEFK	Substrate	[3]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[4]
Cyclin-dependent kinase inhibitor 1B (CDKN1B)	OTNY5LLZ	CDN1B_HUMAN	Gene/Protein Processing	[4]
Cytochrome c (CYCS)	OTBFALJD	CYC_HUMAN	Protein Interaction/Cellular Processes	[4]
Nuclear receptor subfamily 1 group I member 3 (NR1I3)	OTS3SGH7	NR1I3_HUMAN	Gene/Protein Processing	[5]
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN (PTEN)	OTOWDUNT	PTEN_HUMAN	Gene/Protein Processing	[4]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[4]
Retinoblastoma-associated protein (RB1)	OTQJUJMZ	RB_HUMAN	Post-Translational Modifications	[4]
Sex hormone-binding globulin (SHBG)	OTPWU5IW	SHBG_HUMAN	Protein Interaction/Cellular Processes	[6]
Tumor necrosis factor ligand superfamily member 6 (FASLG)	OTZARCHH	TNFL6_HUMAN	Gene/Protein Processing	[4]
Tumor necrosis factor receptor superfamily member 6 (FAS)	OTP9XG86	TNR6_HUMAN	Gene/Protein Processing	[4]

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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07

References

• [1] A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors. Bioorg Med Chem. 2010 Feb;18(3):1273-9.
• [2] A rapid screening assay for inhibitors of 11beta-hydroxysteroid dehydrogenases (11beta-HSD): flavanone selectively inhibits 11beta-HSD1 reductase activity. Mol Cell Endocrinol. 2003 Dec 30;212(1-2):41-9.
• [3] Flavonoids biotransformation by bacterial non-heme dioxygenases, biphenyl and naphthalene dioxygenase. Appl Microbiol Biotechnol. 2011 Jul;91(2):219-28.
• [4] The apoptotic effects of the flavonoid N101-2 in human cervical cancer cells. Toxicol In Vitro. 2012 Feb;26(1):67-73. doi: 10.1016/j.tiv.2011.10.012. Epub 2011 Oct 29.
• [5] Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay. Toxicol In Vitro. 2018 Feb;46:335-349. doi: 10.1016/j.tiv.2017.09.014. Epub 2017 Sep 18.
• [6] Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and -fetoprotein. Toxicol Sci. 2015 Feb;143(2):333-48. doi: 10.1093/toxsci/kfu231. Epub 2014 Oct 27.