Details of the Drug

General Information of Drug (ID: DMGVDR6)

Drug Name

Ochnaflavone

Synonyms

Ochnaflavone; 50276-96-5; Ochnaflavone7-O-beta-D-gluco-pyranoside; AC1NUSW2; SCHEMBL13829452; DTXSID70198281; ZINC28462577; 6882AB; AKOS016010710; AK120364; KB-282683; AX8245780; 4CH-024764; 2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one; 2-{4-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one; 4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-

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): 2

Molecular Weight (mw)

538.5

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C30H18O10
IUPAC Name: 2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI: InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
InChIKey: NNPGECDACGBKDH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5492110
CAS Number: 50276-96-5
TTD ID: D0Y0OA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Group IIA phospholipase A2 (GIIA sPLA2)	TTO8QRU	PA2GA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Group IIA phospholipase A2 (GIIA sPLA2)	DTT	PLA2G2A	6.13E-08	-0.54	-0.33

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Synthesis of phospholipase A2 inhibitory biflavonoids. Bioorg Med Chem Lett. 2006 May 1;16(9):2373-5.