Details of the Drug

General Information of Drug (ID: DM5E1DC)

Drug Name
2-hydroxygarveatin E
Synonyms 2-hydroxygarveatin E
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): 0 Molecular Weight (mw) 356.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H20O6
IUPAC Name
7-ethyl-2,9-dihydroxy-2,4,4,6-tetramethylanthracene-1,3,5,8-tetrone
Canonical SMILES
CCC1=C(C(=O)C2=CC3=C(C(=C2C1=O)O)C(=O)C(C(=O)C3(C)C)(C)O)C
InChI
InChI=1S/C20H20O6/c1-6-9-8(2)14(21)10-7-11-13(16(23)12(10)15(9)22)17(24)20(5,26)18(25)19(11,3)4/h7,23,26H,6H2,1-5H3
InChIKey
MEDXQZJJCUKMBX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16091656
ChEBI ID
CHEMBL465021
TTD ID
D0N6QU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Indoleamine 2,3-dioxygenase 1 (IDO1) TTZJYKH I23O1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Indoleamine 2,3-dioxygenase inhibitors from the Northeastern Pacific Marine Hydroid Garveia annulata. J Nat Prod. 2006 Oct;69(10):1496-9.