Details of the Drug

General Information of Drug (ID: DMQH1MS)

Drug Name

1-Acetoxylycorine

Synonyms

1-O-Acetyllycorine; 1-Acetoxylycorine; 1-Acetyllycorine; CHEMBL251077; CHEBI:31045; C12166; AC1L9EZ8; SCHEMBL12319390; BDBM50221063; acetic acid (1S,2S,12bS,12cS)-2-hydroxy-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl ester; (1S,2S,12bS,12cS)-1,2-Diol-2,4,5,7, 12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1-acetate

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): 0

Molecular Weight (mw)

329.3

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H19NO5
IUPAC Name: [(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
Canonical SMILES: CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O
InChI: InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
InChIKey: BIGUPJIJZYZJMV-VIBAHUMZSA-N