Details of the Drug

General Information of Drug (ID: DMVIRLX)

Drug Name

3-Oximo-olean-12-en-29-oic acid

Synonyms

3-(Hydroxyimino)oleana-12-ene-29-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: (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-nitroso-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Canonical SMILES: C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)N=O)C)(C)C(=O)O
InChI: InChI=1S/C30H47NO3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31-34)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23?,26+,27+,28-,29+,30+/m0/s1
InChIKey: WINMXRJYKUPMJI-DEXHSINNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	DNA polymerase beta inhibitors from Sandoricum koetjape. J Nat Prod. 1999 Aug;62(8):1110-3.