Summary

IMPPAT Phytochemical identifier: IMPHY011224

Phytochemical name: Thalphenine

Synonymous chemical names:
(s)-thalphenine, thalphenine

Chemical structure information

SMILES:
COc1cc2CC[N+]([C@@H]3c2c2-c4c(COc12)c1OCOc1cc4C3)(C)C

InChI:
InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1

InChIKey:
CIRTUANNSSIDGZ-AWEZNQCLSA-N

DeepSMILES:
COcccCC[N+][C@@H]c6c-ccCOc%146)))cOCOc5cc9C%13)))))))))))))C)C

Functional groups:
C[N+](C)(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c4c1CC[NH2+]C4Cc1cc4c(c(c1-3)CO2)OCO4

Scaffold Graph/Node level:
C1CC2CCC3OCC4C5OCOC5CC5CC(N1)C2C3C54

Scaffold Graph level:
C1CC2CCC3CCC4C5CCCC5CC5CC(C1)C2C3C54

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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: Isoquinoline alkaloids, Aporphine alkaloids

NP-Likeness score: 2.158

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Chemical structure download