Summary

IMPPAT Phytochemical identifier: IMPHY012380

Phytochemical name: Stephanine

Synonymous chemical names:
stephanine

External chemical identifiers:
CID:160501, ChEMBL:CHEMBL601020, ZINC:ZINC000002561271, MolPort-035-705-704

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Chemical structure information

SMILES:
COc1cccc2-c3c4[C@@H](Cc12)N(C)CCc4cc1c3OCO1

InChI:
InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1

InChIKey:
UEAPAHNNFSZHMW-CQSZACIVSA-N

DeepSMILES:
COccccc-cc[C@@H]Cc%106))NC)CCc6ccc%10OCO5

Functional groups:
CN(C)C, c1cOCO1, 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: 1.443

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Chemical structure download