Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017238

Phytochemical name: Flindersine

Synonymous chemical names:
flindersine

External chemical identifiers:
CID:CID_68230, ChEMBL:CHEMBL1507844, ChEBI:CHEBI:5094, ZINC:ZINC000008579393, FDASRS:6A8PD12CKP, SureChEMBL:SCHEMBL3125149, MolPort-001-936-789

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Chemical structure information

SMILES:
O=c1[nH]c2ccccc2c2c1C=CC(O2)(C)C

InChI:
InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)

InChIKey:
PXNMNABLQWUMCX-UHFFFAOYSA-N

DeepSMILES:
O=c[nH]cccccc6cc%10C=CCO6)C)C

Functional groups:
c=O, c[nH]c, cC=CC, cOC

Link to spectral information:
MSBNK-Washington_State_Univ-BML81241, MSBNK-Washington_State_Univ-BML81242, MSBNK-Washington_State_Univ-BML81240, MSBNK-Washington_State_Univ-BML81243, MSBNK-Washington_State_Univ-BML01233, MSBNK-Washington_State_Univ-BML01221, MSBNK-Washington_State_Univ-BML01239, MSBNK-Washington_State_Univ-BML01227

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2ccccc2c2c1C=CCO2

Scaffold Graph/Node level:
OC1NC2CCCCC2C2OCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: 1.743

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Chemical structure download