IMPPAT Phytochemical information: 
1-O-Acetyllycorine
1-O-Acetyllycorine
Summary

SMILES: CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2
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
DeepSMILES: CC=O)O[C@@H][C@@H]O)C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16
Scaffold Graph/Node/Bond level: C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5
Scaffold Graph/Node level: C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23
Scaffold Graph level: C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54
Functional groups: CC(=O)OC; CO; CC(=CC)C; c1cOCO1; CN(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
ClassyFire Class: Amaryllidaceae alkaloids
ClassyFire Subclass: Lycorine-type amaryllidaceae alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids|Tyrosine alkaloids
NP Classifier Class: Amarylidaceae alkaloids|Indolizidine alkaloids
Synonymous chemical names:
1-o-acetyllycorine, 1-O-acetyllycorine
External chemical identifiers:
CID:CID_443672; ChEMBL:CHEMBL251077; ChEBI:CHEBI:31045; ZINC:ZINC000053021570; SureChEMBL:SCHEMBL12319390
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-O-Acetyllycorine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 329.35
Log P RDKit 1.32
Topological polar surface area (Å2) RDKit 68.23
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.22
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
1-O-Acetyllycorine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.619042
1-O-Acetyllycorine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
1-O-Acetyllycorine
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000303211ACHE724
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.