General Information of Drug (ID: DMIPJUS)

Drug Name
CACOSPONGIONOLIDE
Synonyms cacospongionolide; CHEMBL480681
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) 400.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H36O4
IUPAC Name
(2R)-3-[(2R)-5-[2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
Canonical SMILES
C[C@H]1CC[C@@]23C[C@@]2(CCC[C@@H]3[C@@]1(C)CCC4=CC[C@@H](OC4)C5=CC(=O)O[C@H]5O)C
InChI
InChI=1S/C25H36O4/c1-16-8-12-25-15-23(25,2)10-4-5-20(25)24(16,3)11-9-17-6-7-19(28-14-17)18-13-21(26)29-22(18)27/h6,13,16,19-20,22,27H,4-5,7-12,14-15H2,1-3H3/t16-,19+,20+,22+,23-,24-,25-/m0/s1
InChIKey
FPUWYDSKOKLTDH-FRMRWZTPSA-N
Cross-matching ID
PubChem CID
21774960
TTD ID
D02IVU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Group IIA phospholipase A2 (GIIA sPLA2) TTO8QRU PA2GA_HUMAN Inhibitor [1]
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
Group IIA phospholipase A2 (GIIA sPLA2) DTT PLA2G2A 6.13E-08 -0.54 -0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A new cacospongionolide inhibitor of human secretory phospholipase A2 from the Tyrrhenian sponge Fasciospongia cavernosa and absolute configuration... J Nat Prod. 1998 Jul;61(7):931-5.