Summary

IMPPAT Phytochemical identifier: IMPHY001313

Phytochemical name: Piperundecalidine

Synonymous chemical names:
piperundecalidine

External chemical identifiers:
CID:44453654, ChEMBL:CHEMBL255762, ChEBI:174896, ZINC:ZINC000014658375, MolPort-028-610-080

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Chemical structure information

SMILES:
O=C(N1CCCCC1)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

InChIKey:
BADLEYLQAILHPV-AZMZBSBOSA-N

DeepSMILES:
O=CNCCCCC6))))))/C=C/C=C/CCCC/C=C/cccccc6)OCO5

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCCCCCCCCCC1CCC2OCOC2C1)N1CCCCC1

Scaffold Graph level:
CC(CCCCCCCCCCC1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.621

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Chemical structure download