Summary

IMPPAT Phytochemical identifier: IMPHY008059

Phytochemical name: Escholinine

Synonymous chemical names:
escholinine

External chemical identifiers:
CID:101036655, ZINC:ZINC000014687866

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C[C@H]1c2cc3OCOc3cc2CC[N+]1(C)C

InChI:
InChI=1S/C21H26NO4/c1-22(2)8-7-15-11-20-21(26-13-25-20)12-16(15)17(22)9-14-5-6-18(23-3)19(10-14)24-4/h5-6,10-12,17H,7-9,13H2,1-4H3/q+1/t17-/m0/s1

InChIKey:
MUXHEYZUYGHZLN-KRWDZBQOSA-N

DeepSMILES:
COcccccc6OC)))))C[C@H]cccOCOc5cc9CC[N+]%13C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2[NH2+]CCc3cc4c(cc32)OCO4)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CC4OCOC4CC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC4CCCC4CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.194

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Chemical structure download