Details of the Drug

General Information of Drug (ID: DMZ5AD8)

Drug Name
GARTANIN
Synonyms
Gartanin; 33390-42-0; 1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one; Gartinin; 9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-; CHEBI:5279; CHEMBL487992; 1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone; 1,3,5,8-TETRAHYDROXY-2,4-BIS(3-METHYL-2-BUTENYL)-9H-XANTHEN-9-ONE; Q-100408; 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one; AC1NQYRY; C10063; SCHEMBL1516414; DTXSID20187024; MolPort-023-221-573; ZINC5854400; BDBM50311743; NSC692946; AKOS016009589; NSC-692946; P165; AK111266
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 396.4
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H24O6
IUPAC Name
1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
InChI
InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
InChIKey
OJXQLGQIDIPMTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281633
ChEBI ID
CHEBI:5279
CAS Number
33390-42-0
TTD ID
D0O8EB

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]
Molecular Interaction Atlas (MIA) 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.