Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001236

Phytochemical name: Skimmianine

Synonymous chemical names:
skimmiamine, chloroxylonine, skimmianine, Skimmianine

External chemical identifiers:
CID:CID_6760, ChEMBL:CHEMBL21396, ChEBI:CHEBI:9172, ZINC:ZINC000000035525, FDASRS:4E1KLC380B, SureChEMBL:SCHEMBL893654, MolPort-000-742-994

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Chemical structure information

SMILES:
COc1ccc2c(c1OC)nc1c(c2OC)cco1

InChI:
InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3

InChIKey:
SLSIBLKBHNKZTB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))nccc6OC)))cco5

Functional groups:
cOC, cnc, coc

Link to spectral information:
MSBNK-Washington_State_Univ-BML00020, MSBNK-Washington_State_Univ-BML82192, MSBNK-Washington_State_Univ-BML82190, MSBNK-Washington_State_Univ-BML00033, MSBNK-Washington_State_Univ-BML00007, MSBNK-RIKEN_NPDepo-NGA00610, MSBNK-RIKEN_NPDepo-NGA00611, MSBNK-RIKEN_NPDepo-NGA00612, MSBNK-RIKEN_NPDepo-NGA00609, MSBNK-RIKEN_NPDepo-CB000009

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3occc3cc2c1

Scaffold Graph/Node level:
C1CCC2NC3OCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Furanoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.891

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Chemical structure download