Summary

IMPPAT Phytochemical identifier: IMPHY003806

Phytochemical name: Isorhoeadine

Synonymous chemical names:
isorhoeadine

External chemical identifiers:
CID:12304371, ZINC:ZINC000033832039

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Chemical structure information

SMILES:
CO[C@H]1O[C@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C

InChI:
InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19+,21+/m1/s1

InChIKey:
XRBIHOLQAKITPP-DYXWJJEUSA-N

DeepSMILES:
CO[C@H]O[C@H]cccOCOc5cc9CCN[C@@H]%14cc%18cOCOc5cc9))))))))))C

Functional groups:
CN(C)C, c1cOCO1, c[C@@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C1OCc3c(ccc4c3OCO4)C1NCC2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2C2OCC3C(CCC4OCOC43)C2N1

Scaffold Graph level:
C1CC2CC3CCCC4C(CCC5C6CCCC6CCC54)C3CC2C1

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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: 1.62

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Chemical structure download