Summary

IMPPAT Phytochemical identifier: IMPHY000553

Phytochemical name: Cassyformine

Synonymous chemical names:
cassyformine

External chemical identifiers:
CID:10831084, ZINC:ZINC000015273861

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Chemical structure information

SMILES:
COc1ccc2c(-c3c4[C@H](C2)NCCc4c(c2c3OCO2)OC)c1O

InChI:
InChI=1S/C19H19NO5/c1-22-12-4-3-9-7-11-14-10(5-6-20-11)17(23-2)19-18(24-8-25-19)15(14)13(9)16(12)21/h3-4,11,20-21H,5-8H2,1-2H3/t11-/m0/s1

InChIKey:
AOWHCDIZMVOHIS-NSHDSACASA-N

DeepSMILES:
COccccc-cc[C@H]C6)NCCc6ccc%10OCO5)))))OC))))))))))c6O

Functional groups:
CNC, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.955

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Chemical structure download