Summary

IMPPAT Phytochemical identifier: IMPHY008058

Phytochemical name: Escholidine

Synonymous chemical names:
escholidine

External chemical identifiers:
CID:102387713

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Chemical structure information

SMILES:
COc1ccc2=CC3=c4cc5OCOc5cc4=CC[N+]3(C=c2c1O)C

InChI:
InChI=1S/C20H17NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(23-2)20(22)15(12)10-21/h3-5,7-10H,6,11H2,1-2H3/p+1

InChIKey:
ZVQVISCCLGOWHH-UHFFFAOYSA-O

DeepSMILES:
COcccc=CC=cccOCOc5cc9=CC[N+]%13C=c%17c%21O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=c2ccccc2=C[NH+]2CC=c3cc4c(cc3=C12)OCO4

Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.734

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Chemical structure download