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]
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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