Summary

IMPPAT Phytochemical identifier: IMPHY010583

Phytochemical name: Laurolitsine

Synonymous chemical names:
laurolitsine, norboldine

External chemical identifiers:
CID:22179, ChEMBL:CHEMBL487388, ChEBI:66557, ZINC:ZINC000002559362, FDASRS:5MT88IS14F, MolPort-016-638-487

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(O)cc4c3[C@H](Cc2cc1O)NCC4

InChI:
InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1

InChIKey:
KYVJVURXKAZJRK-LBPRGKRZSA-N

DeepSMILES:
COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14O)))))NCC6

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: 2.017

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Chemical structure download