Summary

IMPPAT Phytochemical identifier: IMPHY017695

Phytochemical name: (+)-N-(methoxycarbonyl)-N-norboldine

Synonymous chemical names:
(+)-n-(methoxycarbonyl)-n-norboldine

External chemical identifiers:
CID:70697931, ChEBI:66701, ZINC:ZINC000096085657

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Chemical structure information

SMILES:
COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1-c3c(c(c2)O)OC)OC

InChI:
InChI=1S/C20H21NO6/c1-25-16-9-12-11(8-14(16)22)6-13-17-10(4-5-21(13)20(24)27-3)7-15(23)19(26-2)18(12)17/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1

InChIKey:
RYEXLSDOKVGMTN-ZDUSSCGKSA-N

DeepSMILES:
COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14)O))OC))))))OC

Functional groups:
COC(=O)N(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: 1.384

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Chemical structure download