Details of the Drug

General Information of Drug (ID: DMMVZFN)

Drug Name
Petrosaspongiolide P
Synonyms Petrosaspongiolide P; CHEMBL470340
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) 418.6
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H38O5
IUPAC Name
3-[(1R,3R,4aR,4bS,6aS,10aS,10bS,12aS)-1-hydroxy-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-3-yl]-2-hydroxy-2H-furan-5-one
Canonical SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@H]3C[C@@H](O[C@H]4O)C5=CC(=O)OC5O)C)(C)C
InChI
InChI=1S/C25H38O5/c1-23(2)9-5-10-25(4)18(23)8-11-24(3)16-13-17(15-12-20(26)30-22(15)28)29-21(27)14(16)6-7-19(24)25/h12,14,16-19,21-22,27-28H,5-11,13H2,1-4H3/t14-,16+,17+,18-,19-,21+,22?,24-,25-/m0/s1
InChIKey
KBXIJAUSPXZGMP-IDONBMJRSA-N
Cross-matching ID
PubChem CID
44575491
TTD ID
D02COQ

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 Petrosaspongiolides M-R: new potent and selective phospholipase A2 inhibitors from the New Caledonian marine sponge Petrosaspongia nigra. J Nat Prod. 1998 May;61(5):571-5.