Details of the Drug

General Information of Drug (ID: DMGYK25)

Drug Name
4ALPHA-(HYDROXYMETHYL)-4ALPHA-DEMETHYLTERRITREM B
Synonyms CHEMBL464537; 4alpha-(hydroxymethyl)-4alpha-demethylterritrem B; BDBM50292394; 4beta-Hyroxymethyl-4beta-demethylterritrem B
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): 1 Molecular Weight (mw) 542.6
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C29H34O10
IUPAC Name
(1S,2S,6S,7R,10R)-1,7-dihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
Canonical SMILES
C[C@@]12CC[C@]3([C@](C=CC(=O)[C@@]3([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)(C)CO)O
InChI
InChI=1S/C29H34O10/c1-25(15-30)8-7-22(31)27(3)28(25,33)10-9-26(2)29(27,34)14-17-19(39-26)13-18(38-24(17)32)16-11-20(35-4)23(37-6)21(12-16)36-5/h7-8,11-13,30,33-34H,9-10,14-15H2,1-6H3/t25-,26+,27-,28+,29+/m0/s1
InChIKey
PXIKKOJKOBCLTQ-XPLNXOJDSA-N
Cross-matching ID
PubChem CID
10030248
TTD ID
D0C0NS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure and anti-acetylcholinesterase activity of 4 alpha-(hydroxymethyl)-4 alpha-demethylterritrem B. J Nat Prod. 1997 Aug;60(8):842-3.