Summary

IMPPAT Phytochemical identifier: IMPHY006782

Phytochemical name: Laurotetanine

Synonymous chemical names:
laurotetanine

External chemical identifiers:
CID:31415, ChEMBL:CHEMBL464098, ChEBI:175176, ZINC:ZINC000001697934, FDASRS:SDW3N623LN, SureChEMBL:SCHEMBL905065

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1cc(OC)c(cc1C[C@@H]3NCC2)O

InChI:
InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1

InChIKey:
GVVXPMORGFYVOO-ZDUSSCGKSA-N

DeepSMILES:
COccOC))cccc6-cccOC))ccc6C[C@@H]%10NCC%14)))))))O

Functional groups:
CNC, 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: 1.783

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Chemical structure download