Summary

IMPPAT Phytochemical identifier: IMPHY007630

Phytochemical name: Amurine

Synonymous chemical names:
amurine

External chemical identifiers:
CID:5462433, ChEBI:2689, ZINC:ZINC000030726833, SureChEMBL:SCHEMBL2032780

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Chemical structure information

SMILES:
COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3cc2OCOc2c1)C

InChI:
InChI=1S/C19H19NO4/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/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1

InChIKey:
HTAGIZQYGRLQQX-AUUYWEPGSA-N

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

Functional groups:
CN(C)C, COC1=CCC(C)=CC1=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CCNC(Cc4cc5c(cc42)OCO5)C3=C1

Scaffold Graph/Node level:
OC1CCC23CCNC(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
CC1CCC23CCCC(CC4CC5CCCC5CC42)C3C1

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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: 2.318

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Chemical structure download