Summary

IMPPAT Phytochemical identifier: IMPHY006980

Phytochemical name: N-Methyl-14-O-demethylepiporphyroxine

Synonymous chemical names:
n-methyl-14-o-demethylepiporphyroxine

External chemical identifiers:
CID:78385284, ChEBI:175773

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Chemical structure information

SMILES:
COc1cc2CCN(C3C(c2cc1O)OC(O)c1c3ccc2c1OCO2)C

InChI:
InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3

InChIKey:
DPRSKEMBOBQDJV-UHFFFAOYSA-N

DeepSMILES:
COcccCCNCCc7cc%11O))))OCO)cc6cccc6OCO5)))))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cC(O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21

Scaffold Graph level:
C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Rhoeadine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.861

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Chemical structure download