Details of the Drug

General Information of Drug (ID: DMQADXL)

Drug Name

3,7-Bis(2-hydroxyethyl)icaritin

Synonyms

3,7-Bis(2-hydroxyethyl)icaritin; UNII-5U58D99D1L; CHEMBL498486; 5U58D99D1L; SCHEMBL18533069; BDBM50272529; 3,7-Bis(2-hydroxyethoxy)-5-hydroxy-4'-methoxy-8-(3-methyl-2-butenyl)flavone; 1067198-74-6; 4H-1-Benzopyran-4-one, 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-

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)

456.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C25H28O8
IUPAC Name: 5-hydroxy-3,7-bis(2-hydroxyethoxy)-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Canonical SMILES: CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OCCO)C3=CC=C(C=C3)OC)O)OCCO)C
InChI: InChI=1S/C25H28O8/c1-15(2)4-9-18-20(31-12-10-26)14-19(28)21-22(29)25(32-13-11-27)23(33-24(18)21)16-5-7-17(30-3)8-6-16/h4-8,14,26-28H,9-13H2,1-3H3
InChIKey: WTJGVHRGWYENBZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25058047
CAS Number: 1067198-74-6
TTD ID: D09WUP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 5A (PDE5A)	TTJ0IQB	PDE5A_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
cGMP-specific 3',5'-cyclic phosphodiesterase (PDE5A)	OTT8Q1AP	PDE5A_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Phosphodiesterase 5A (PDE5A)	DTT	PDE5A	1.60E-01	-0.25	-0.99

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Potent inhibition of human phosphodiesterase-5 by icariin derivatives. J Nat Prod. 2008 Sep;71(9):1513-7.
2	Potent inhibition of human phosphodiesterase-5 by icariin derivatives. J Nat Prod. 2008 Sep;71(9):1513-7.