Summary

IMPPAT Phytochemical identifier: IMPHY010968

Phytochemical name: (4S)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

Synonymous chemical names:
stepharine

External chemical identifiers:
CID:830726, ChEMBL:CHEMBL463957, ZINC:ZINC000026787150

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@@H]3NCC2

InChI:
InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m0/s1

InChIKey:
OGJKMZVUJJYWKO-ZDUSSCGKSA-N

DeepSMILES:
COccOC))cccc6CC=CC=O)C=C6)))))C[C@@H]5NCC9

Functional groups:
CNC, O=C1C=CCC=C1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=C1)CC1NCCc3cccc2c31

Scaffold Graph/Node level:
OC1CCC2(CC1)CC1NCCC3CCCC2C31

Scaffold Graph level:
CC1CCC2(CC1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Proaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.837

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Chemical structure download