Details of the Drug

General Information of Drug (ID: DMNXV2I)

Drug Name

2-Hydroxyiminoolean-12-en-28-oic acid

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)

469.7

Logarithm of the Partition Coefficient (xlogp)

7.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H47NO3
IUPAC Name: (4aS,6aR,6aS,6bR,8aS,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-nitroso-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC(CC3(C)C)N=O)C
InChI: InChI=1S/C30H47NO3/c1-25(2)12-14-30(24(32)33)15-13-28(6)20(21(30)18-25)8-9-23-27(5)17-19(31-34)16-26(3,4)22(27)10-11-29(23,28)7/h8,19,21-23H,9-18H2,1-7H3,(H,32,33)/t19?,21-,22-,23+,27-,28+,29+,30-/m0/s1
InChIKey: XTPUMPBRCGZOFP-VVLRTUPLSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

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