Summary

IMPPAT Phytochemical identifier: IMPHY012987

Phytochemical name: Neolitsine

Synonymous chemical names:
neolitsine

External chemical identifiers:
CID:10064778, ChEMBL:CHEMBL404684, ZINC:ZINC000014613037, MolPort-044-723-349

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Chemical structure information

SMILES:
CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1-c3c1c(c2)OCO1

InChI:
InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1

InChIKey:
GKEOKAJRKHTDOS-ZDUSSCGKSA-N

DeepSMILES:
CNCCcc[C@@H]6CcccOCOc5cc9-c%13ccc%17)OCO5

Functional groups:
CN(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3

Scaffold Graph/Node level:
C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23

Scaffold Graph level:
C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.48

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Chemical structure download