Summary

IMPPAT Phytochemical identifier: IMPHY007189

Phytochemical name: Narciclasine

Synonymous chemical names:
narciclasine

External chemical identifiers:
CID:72376, ChEMBL:CHEMBL98745, ChEBI:70169, ZINC:ZINC000004097652, SureChEMBL:SCHEMBL625165, MolPort-019-939-284

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Chemical structure information

SMILES:
O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1O

InChI:
InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1

InChIKey:
LZAZURSABQIKGB-AEKGRLRDSA-N

DeepSMILES:
O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O

Functional groups:
CO, c1cOCO1, cC(=O)NC, cC(C)=CC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC2CCCC=C2c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1NC2CCCCC2C2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.223

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Chemical structure download