Summary

IMPPAT Phytochemical identifier: IMPHY011090

Phytochemical name: Stepharanine

Synonymous chemical names:
stepharanine

External chemical identifiers:
CID:10358881, ChEMBL:CHEMBL251229, ChEBI:132718

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Chemical structure information

SMILES:
COc1cc2CC[n+]3c(-c2cc1O)cc1c(c3)c(OC)c(cc1)O

InChI:
InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1

InChIKey:
BENXORZPKXUGMY-UHFFFAOYSA-O

DeepSMILES:
COcccCC[n+]c-c6cc%10O))))cccc6)cOC))ccc6))O

Functional groups:
cO, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.761

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Chemical structure download