Summary

IMPPAT Phytochemical identifier: IMPHY012472

Phytochemical name: Acetylcaranine

Synonymous chemical names:
acetylcaranine

External chemical identifiers:
CID:258956, ChEMBL:CHEMBL522145, ChEBI:2415

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Chemical structure information

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

InChI:
InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1

InChIKey:
SEWQEQSXDGJDGG-ZTFGCOKTSA-N

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

Functional groups:
CC(=O)OC, CC=C(C)C, 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: 2.25

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Chemical structure download