Summary

IMPPAT Phytochemical identifier: IMPHY001001

Phytochemical name: Cassyfiline

Synonymous chemical names:
cassyfiline, cassythine, cassythine (cassyfiline)

External chemical identifiers:
CID:442190, ChEMBL:CHEMBL254549, ChEBI:3458, ZINC:ZINC000000898461, MolPort-039-141-833

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1O)NCCc4c(c1c3OCO1)OC

InChI:
InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1

InChIKey:
FZXIOJQNDYKPCE-LBPRGKRZSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10O)))))NCCc6ccc%10OCO5)))))OC

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: 2.04

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Chemical structure download