Summary

IMPPAT Phytochemical identifier: IMPHY010169

Phytochemical name: (1S,8'R)-6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol

Synonymous chemical names:
fumaritine n-oxide

External chemical identifiers:
CID:101630424, ZINC:ZINC000015219610

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Chemical structure information

SMILES:
COc1cc2CC[N+]([C@]3(c2cc1O)Cc1c([C@H]3O)c2OCOc2cc1)([O-])C

InChI:
InChI=1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3/t19-,20+,21?/m1/s1

InChIKey:
GIGLNPLPIFRSFH-PDYHCXRVSA-N

DeepSMILES:
COcccCC[N+][C@]c6cc%10O))))Ccc[C@H]5O))cOCOc5cc9)))))))))))[O-])C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[NH2+]C21Cc2ccc3c(c2C1)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.528

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Chemical structure download