General Information of Drug (ID: DMOQWDS)

Drug Name
3-trans-p-coumaroyl maslinic acid
Synonyms CHEMBL453751; 3-trans-p-coumaroyl maslinic acid
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): 2 Molecular Weight (mw) 602.8
Logarithm of the Partition Coefficient (xlogp) 9.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C39H54O5
IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-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)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/C6=CC=CC=C6)O)C
InChI
InChI=1S/C39H54O5/c1-34(2)19-21-39(33(42)43)22-20-37(6)26(27(39)23-34)14-15-30-36(5)24-28(40)32(35(3,4)29(36)17-18-38(30,37)7)44-31(41)16-13-25-11-9-8-10-12-25/h8-14,16,27-30,32,40H,15,17-24H2,1-7H3,(H,42,43)/b16-13+/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1
InChIKey
QYNZDAXHBDWWFS-BECYFJCGSA-N
Cross-matching ID
PubChem CID
16664517
TTD ID
D0XS0X

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DNA polymerase beta inhibitors from Tetracera boiviniana. J Nat Prod. 1999 Dec;62(12):1660-3.