Summary

IMPPAT Phytochemical identifier: IMPHY007818

Phytochemical name: Cinnamolaurine

Synonymous chemical names:
cinnamolaurine

External chemical identifiers:
CID:22294346, ZINC:ZINC000014926915, FDASRS:44TZL4WCVS

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Chemical structure information

SMILES:
CN1CCc2c([C@H]1Cc1ccc(cc1)O)cc1c(c2)OCO1

InChI:
InChI=1S/C18H19NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h2-5,9-10,16,20H,6-8,11H2,1H3/t16-/m1/s1

InChIKey:
VTOOEPLHEDZMBL-MRXNPFEDSA-N

DeepSMILES:
CNCCcc[C@H]6Ccccccc6))O)))))))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CC4OCOC4CC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC4CCCC4CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.047

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Chemical structure download