Summary

IMPPAT Phytochemical identifier: IMPHY001541

Phytochemical name: Cathaformine

Synonymous chemical names:
cathaformine

External chemical identifiers:
CID:15462433, ChEMBL:CHEMBL517848, ZINC:ZINC000040412855

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Chemical structure information

SMILES:
COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1-c3c1c(c2OC)OCO1)OC

InChI:
InChI=1S/C21H21NO7/c1-25-15-8-12-10(7-14(15)23)6-13-16-11(4-5-22(13)21(24)27-3)18(26-2)20-19(17(12)16)28-9-29-20/h7-8,13,23H,4-6,9H2,1-3H3/t13-/m0/s1

InChIKey:
KVWMKVVFUVBYJR-ZDUSSCGKSA-N

DeepSMILES:
COC=O)NCCcc[C@@H]6CcccO)ccc6-c%10ccc%14OC)))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: 1.466

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Chemical structure download