Details of the Drug

General Information of Drug (ID: DMEZFKS)

Drug Name
2-isoursolic acid
Synonyms 2-isoursolic acid; CHEMBL1080966
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): 1 Molecular Weight (mw) 456.7
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C30H48O3
IUPAC Name
(1S,2S,4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Canonical SMILES
C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H](CC5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H48O3/c1-18-10-13-30(25(32)33)15-14-28(6)21(24(30)19(18)2)8-9-23-27(5)17-20(31)16-26(3,4)22(27)11-12-29(23,28)7/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19-,20+,22-,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey
DDHYEJNMSYDDTH-JJKIWFBPSA-N
Cross-matching ID
PubChem CID
46883488
TTD ID
D05LDI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycogen phosphorylase muscle form (GP) TTZHY6R PYGM_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
Glycogen phosphorylase muscle form (GP) DTT PYGM 2.69E-01 -0.23 -0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis of 3-deoxypentacyclic triterpene derivatives as inhibitors of glycogen phosphorylase. J Nat Prod. 2009 Aug;72(8):1414-8.