Summary

IMPPAT Phytochemical identifier: IMPHY001352

Phytochemical name: Cathafiline

Synonymous chemical names:
cathafiline

External chemical identifiers:
CID:44575456, ChEMBL:CHEMBL479709, ZINC:ZINC000013451321

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Chemical structure information

SMILES:
COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1-c3c1c(c2)OCO1)OC

InChI:
InChI=1S/C20H19NO6/c1-24-15-8-12-11(6-14(15)22)5-13-17-10(3-4-21(13)20(23)25-2)7-16-19(18(12)17)27-9-26-16/h6-8,13,22H,3-5,9H2,1-2H3/t13-/m0/s1

InChIKey:
HOHBOJJFTZZXDF-ZDUSSCGKSA-N

DeepSMILES:
COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14)OCO5))))))))OC

Functional groups:
COC(=O)N(C)C, 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: 1.447

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Chemical structure download