Summary

IMPPAT Phytochemical identifier: IMPHY014171

Phytochemical name: 1,2-Diacetoxylycorine

Synonymous chemical names:
1,2-diacetyllycorine

External chemical identifiers:
CID:10429288, ChEMBL:CHEMBL465295, ZINC:ZINC000036493614, SureChEMBL:SCHEMBL12319317

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](OC(=O)C)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2

InChI:
InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1

InChIKey:
LMZHAKUXAHOCST-VNTMZGSJSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]OC=O)C)))C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16

Functional groups:
CC(=O)OC, CC(C)=CC, CN(C)C, 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: 2.101

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Chemical structure download