Summary

IMPPAT Phytochemical identifier: IMPHY009256

Phytochemical name: Nudaurine

Synonymous chemical names:
nudaurine

External chemical identifiers:
CID:101286215, ZINC:ZINC000013358820

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Chemical structure information

SMILES:
COC1=C[C@]23CCN([C@H](C2=C[C@H]1O)Cc1c3cc2OCOc2c1)C

InChI:
InChI=1S/C19H21NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14-15,21H,3-5,10H2,1-2H3/t14-,15+,19-/m0/s1

InChIKey:
OGNDWOLQVJVEIF-KHYOSLBOSA-N

DeepSMILES:
COC=C[C@]CCN[C@H]C6=C[C@H]%10O))))Ccc8ccOCOc5c9)))))))))))C

Functional groups:
CC(C)=CC, CN(C)C, CO, COC(C)=CC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCNC(Cc4cc5c(cc42)OCO5)C3=CC1

Scaffold Graph/Node level:
C1CCC23CCNC(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCCC5(CCCCC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.388

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Chemical structure download