Details of the Drug

General Information of Drug (ID: DMEOP4J)

Drug Name

8-DEOXYGARTANIN

Synonyms

8-Desoxygartanin; 8-DEOXYGARTANIN; 33390-41-9; CHEMBL488606; 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one; 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9h-xanthen-9-one; 9H-Xanthen-9-one, 1,3,5-trihydroxy-2,4-bis(3-methyl-2-butenyl)-; Deoxygartinin; Desoxygartanin,8-; NSC692944; AC1L944B; SCHEMBL17056909; CTK8C7216; MolPort-039-052-631; ZINC5849312; BDBM50311742; AKOS028108663; NSC-692944; FT-0686569; 390D419; 1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-9H-xanthen-9-one

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): 1

Molecular Weight (mw)

380.4

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H24O5
IUPAC Name: 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)CC=C(C)C)O)C
InChI: InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3
InChIKey: GVQOVMKBYJKZSY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 392450
CAS Number: 33390-41-9
TTD ID: D01FEA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Xanthones with neuraminidase inhibitory activity from the seedcases of Garcinia mangostana. Bioorg Med Chem. 2010 Sep 1;18(17):6258-64.