Summary

IMPPAT Phytochemical identifier: IMPHY004261

Phytochemical name: Sinoacutine

Synonymous chemical names:
sinoacutine

External chemical identifiers:
CID:821366, ChEMBL:CHEMBL402782, ZINC:ZINC000019913251, FDASRS:7UOY4F98SF, SureChEMBL:SCHEMBL563454, MolPort-035-705-636

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Chemical structure information

SMILES:
COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C

InChI:
InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1

InChIKey:
GVTRUVGBZQJVTF-ORAYPTAESA-N

DeepSMILES:
COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8cO)ccc6))OC))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CCNC(Cc4ccccc42)C3=C1

Scaffold Graph/Node level:
OC1CCC23CCNC(CC4CCCCC42)C3C1

Scaffold Graph level:
CC1CCC23CCCC(CC4CCCCC42)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: 2.283

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Chemical structure download