Aconitinum

V - Various ATC V60 Small molecule Natural product

JFDA label: Meditonsin

Chemistry & Properties

Formula	C34H47NO11
Molecular weight	645.75 g/mol
IUPAC name	[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CAS	302-27-2
PubChem CID	245005
InChIKey	`XFSBVAOIAHNAPC-NPVHKAFCSA-N`
logP	0.65 (XLogP 0.3)
Polar surface area	153.45 Å²
H-bond acceptors / donors	12 / 3
Drug-likeness (QED)	0.32
Lipinski violations	2

SMILES

CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC

Biology & Pharmacokinetics

Pharmacokinetics predicted

Bioavailability	70.0%
Half-life	2.044 h
Volume of distribution	0.856 L/kg
Protein binding	45.1%
BBB penetrant	Yes

Enzyme interactions

Enzyme	Role	Detail
CYP2B6	Inhibitor	—
CYP2C8	Inhibitor	—
CYP3A4	Substrate	—

Transporters

BCRP (Inhibitor)BSEP (Inhibitor)MRP1 (Inhibitor)OATP1B1 (Inhibitor)OATP1B3 (Inhibitor)P-gp (Inhibitor)P-gp (Substrate)

Registered Products (1)

Brand	Form / strength	Pack	Agent	Citizen (JOD)
Meditonsin	Cream 1 g, 5 g, 4 g	35gm	Karmel Drug Store	5.500