Summary

IMPPAT Phytochemical identifier: IMPHY001094

Phytochemical name: 1,9,13-Trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one

Synonymous chemical names:
budmunchiamine c

External chemical identifiers:
CID:10412907, SureChEMBL:SCHEMBL6311048

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C

InChI:
InChI=1S/C29H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-20-28-27-29(34)30-21-18-24-31(2)22-16-17-23-32(3)25-19-26-33(28)4/h28H,5-27H2,1-4H3,(H,30,34)

InChIKey:
BQJBXNLTMGZMKS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)NCCCNC)CCCCNCCCN%17C)))))C

Functional groups:
CN(C)C, CNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCNCCCNCCCCNCCCN1

Scaffold Graph/Node level:
OC1CCNCCCNCCCCNCCCN1

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.314

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Chemical structure download