Summary

IMPPAT Phytochemical identifier: IMPHY010688

Phytochemical name: Isosinoacutine

Synonymous chemical names:
isosinoacutine

Chemical structure information

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

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

InChIKey:
HXXOHXYFRUBUFP-ORAYPTAESA-N

DeepSMILES:
COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8cOC))ccc6))O)))))))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: 2.32

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Chemical structure download