Summary

IMPPAT Phytochemical identifier: IMPHY001291

Phytochemical name: 1-O-Acetyllycorine

Synonymous chemical names:
1-o-acetyllycorine

External chemical identifiers:
CID:443672, ChEMBL:CHEMBL251077, ChEBI:31045, ZINC:ZINC000053021570, SureChEMBL:SCHEMBL12319390

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Chemical structure information

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

Functional groups:
CC(=O)OC, CC(C)=CC, CN(C)C, CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5

Scaffold Graph/Node level:
C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23

Scaffold Graph level:
C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54

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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

NP-Likeness score: 2.368

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Chemical structure download