Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004547

Phytochemical name: Thalifoline

Synonymous chemical names:
thalifoline, Thalifoline

External chemical identifiers:
CID:CID_89048, ChEMBL:CHEMBL1813177, ChEBI:CHEBI:67409, ZINC:ZINC000005699918, MolPort-035-686-673

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Chemical structure information

SMILES:
COc1cc2CCN(C(=O)c2cc1O)C

InChI:
InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3

InChIKey:
WPKMGEQXTYQXGI-UHFFFAOYSA-N

DeepSMILES:
COcccCCNC=O)c6cc%10O)))))C

Functional groups:
cOC, cC(=O)N(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCCc2ccccc21

Scaffold Graph/Node level:
OC1NCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.899

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Chemical structure download