Details of the Drug

General Information of Drug (ID: DM5MOLY)

Drug Name
HELENAQUINONE
Synonyms
Halenaquinone; 86690-14-4; CHEMBL513747; NSC643407; helenaquinone; AC1Q6BZF; (12bs)-12b-methyl-1h-tetrapheno[5,4-bc]furan-3,6,8,11(2h,12bh)-tetrone; AC1L80TG; SCHEMBL12464240; CTK5F7104; DTXSID50235769; BDBM50323927; NSC-643407
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) 332.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H12O5
IUPAC Name
(1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone
Canonical SMILES
C[C@@]12CCC(=O)C3=COC(=C31)C(=O)C4=C2C=C5C(=O)C=CC(=O)C5=C4
InChI
InChI=1S/C20H12O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h2-3,6-8H,4-5H2,1H3/t20-/m0/s1
InChIKey
SMGBXXZKAPMTBB-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
370346
CAS Number
86690-14-4
TTD ID
D02FVV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phospholipase A2 (PLA2G1B) TT9V5JH PA21B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Phospholipase A2 (PLA2G1B) DTT PLA2G1B 2.65E-01 -0.08 -0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New bioactive halenaquinone derivatives from South Pacific marine sponges of the genus Xestospongia. Bioorg Med Chem. 2010 Aug 15;18(16):6006-11.