Summary

IMPPAT Phytochemical identifier: IMPHY014691

Phytochemical name: Floribundine

Synonymous chemical names:
(-)-n-methylasimilobine

External chemical identifiers:
CID:5319512, ChEMBL:CHEMBL4061197, ChEBI:174001, MolPort-047-408-887

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Chemical structure information

SMILES:
COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C

InChI:
InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3

InChIKey:
AKXOIHNFHOEPHN-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6-cccccc6CC%10NCC%14))C

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.627

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Chemical structure download