Details of the Drug

General Information of Drug (ID: DMU4Q8C)

• Drug Name: 2beta,3alpha-dihydroxyurs-12-en-28-oic acid
• Synonyms: CHEMBL574993; SCHEMBL4456541; (2beta,3alpha)-2,3-Dihydroxy-urs-12-en-28-oic acid; BDBM50346702; ZINC49708319; 856012-03-8; 2beta,3alpha-Dihydroxyurs-12-ene-28-oic acid; 012A038; Adbeta,3a)-2,3-dihydroxy-urs-12-en-28-oic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 472.7
  Logarithm of the Partition Coefficient (xlogp); 6.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C30H48O4
  IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-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]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
  InChI: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
  InChIKey: HFGSQOYIOKBQOW-FEZPFBHMSA-N
• Cross-matching ID:
  PubChem CID: 45481653
  TTD ID: D0BU6J

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 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

References

• [1] Practical synthesis of bredemolic acid, a natural inhibitor of glycogen phosphorylase. J Nat Prod. 2008 Nov;71(11):1877-80.