Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008546

Phytochemical name: Preskimmianine

Synonymous chemical names:
Preskimmianine, preskimmianine

External chemical identifiers:
CID:CID_12305721, ChEMBL:CHEMBL487794, ZINC:ZINC000014679257, MolPort-005-945-567

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(=O)[nH]c2c1ccc(c2OC)OC

InChI:
InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19)

InChIKey:
OAEZQCLAAGSHHA-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))c=O)[nH]cc6cccc6OC)))OC

Functional groups:
cOC, CC=C(C)C, c=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2[nH]1

Scaffold Graph/Node level:
OC1CCC2CCCCC2N1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 1.077

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Chemical structure download