Details of the Drug

General Information of Drug (ID: DM1SDN8)

Drug Name

HOMOERIODICTYOL

Synonyms

Homoeriodictyol; (-)-Homoeriodictyol; 446-71-9; Eriodictyonone; UNII-EHE7H3705C; Eriodictyol 3'-methyl ether; 5,7,4'-Trihydroxy-3'-methoxyflavanone; CHEMBL490170; EHE7H3705C; CHEBI:74960; (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone; Q-100585; (+/-)-Homoeriodictyol; cyanidanon-3-methyl ether 1625; EINECS 207-173-3; AC1Q6KID; AC1L2K7J; SCHEMBL39497; DTXSID30196243; FTODBIPDTXRIGS-ZDUSSCGKSA-N; 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-; ZINC4098322; BDBM50325672

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

302.28

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H14O6
IUPAC Name: (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES: COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
InChI: InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N

Cross-matching ID

PubChem CID: 73635
ChEBI ID: CHEBI:74960
CAS Number: 446-71-9
TTD ID: D0CR8V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytochrome P450 1B1 (CYP1B1)	TTI84H7	CP1B1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A1 (CYP1A1)	OTE4EFH8	CP1A1_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_HUMAN	Gene/Protein Processing	[2]
Glutamate--cysteine ligase regulatory subunit (GCLM)	OT6CP234	GSH0_HUMAN	Gene/Protein Processing	[3]
NAD(P)H dehydrogenase 1 (NQO1)	OTZGGIVK	NQO1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Selective inhibition of methoxyflavonoids on human CYP1B1 activity. Bioorg Med Chem. 2010 Sep 1;18(17):6310-5.
2	Bioflavonoids: selective substrates and inhibitors for cytochrome P450 CYP1A and CYP1B1. Toxicology. 2000 Apr 3;144(1-3):31-8. doi: 10.1016/s0300-483x(99)00215-2.
3	Homoeriodictyol protects human endothelial cells against oxidative insults through activation of Nrf2 and inhibition of mitochondrial dysfunction. Vascul Pharmacol. 2018 Oct;109:72-82. doi: 10.1016/j.vph.2018.06.007. Epub 2018 Jun 11.