Details of the Drug

General Information of Drug (ID: DMR8ZBT)

Drug Name

Petrosaspongiolide M

Synonyms

petrosaspongiolide m; CHEMBL470339; SCHEMBL456053

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

460.6

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H40O6
IUPAC Name: [(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
Canonical SMILES: CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@H]2C[C@@H](O1)C5=CC(=O)OC5O)C)(C)C)C
InChI: InChI=1S/C27H40O6/c1-15(28)31-24-16-7-8-21-26(4,12-9-20-25(2,3)10-6-11-27(20,21)5)18(16)14-19(32-24)17-13-22(29)33-23(17)30/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20-,21-,23?,24+,26-,27-/m0/s1
InChIKey: RVWQZLJUVIFAOY-GQLPRRODSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Phospholipase A2, membrane associated (PLA2G2A)	OT1NY7BF	PA2GA_HUMAN	Gene/Protein Processing	[2]

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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	Synthesis and pharmacological evaluation of a selected library of new potential anti-inflammatory agents bearing the gamma-hydroxybutenolide scaffo... J Med Chem. 2007 May 3;50(9):2176-84.
2	In vivo and in vitro anti-inflammatory activity of Mangifera indica L. extract (VIMANG). Pharmacol Res. 2004 Aug;50(2):143-9. doi: 10.1016/j.phrs.2003.12.003.