Details of the Drug

General Information of Drug (ID: DM7FZHI)

Drug Name
(+)-Myristinin A
Synonyms
(+)-Myristinin A; Myristinin A; CHEMBL465365; 1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one; 1-(2,4,6-TRIHYDROXY-3-((2S,4R)-7-HYDROXY-2-(4-HYDROXYPHENYL)-3,4-DIHYDRO-2H-CHROMEN-4-YL)PHENYL)DODECAN-1-ONE; AC1LAXHL; SCHEMBL3486855; LMPK12020229; BDBM50250426; 1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-yl]phenyl]dodecan-1-one; 1-Dodecanone, 1-[3-[(2S,4R)-3,4-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl]-2,4,6-trihydr
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): 3 Molecular Weight (mw) 548.7
Logarithm of the Partition Coefficient (xlogp) 8.9
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H40O7
IUPAC Name
1-[2,4,6-trihydroxy-3-[(2S,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one
Canonical SMILES
CCCCCCCCCCCC(=O)C1=C(C=C(C(=C1O)[C@@H]2C[C@H](OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29+/m1/s1
InChIKey
JGXZVDAPLSTBGZ-IRPSRAIASA-N
Cross-matching ID
PubChem CID
497359
TTD ID
D09OIO

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 (+)-Myristinins A and D from Knema elegans, which inhibit DNA polymerase beta and cleave DNA. J Nat Prod. 2005 Nov;68(11):1625-8.