Summary

IMPPAT Phytochemical identifier: IMPHY006207

Phytochemical name: Wisanine

Synonymous chemical names:
wisanine

External chemical identifiers:
CID:6441085, SureChEMBL:SCHEMBL3108957

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1/C=C/C=C/C(=O)N1CCCCC1

InChI:
InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+

InChIKey:
NCSVIEQJHMEYFR-FCXRPNKRSA-N

DeepSMILES:
COcccOCOc5cc9/C=C/C=C/C=O)NCCCCC6

Functional groups:
c/C=C/C=C/C(=O)N(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1

Scaffold Graph/Node level:
OC(CCCCC1CCC2OCOC2C1)N1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.159

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Chemical structure download