Summary

IMPPAT Phytochemical identifier: IMPHY011268

Phytochemical name: Celacinnine

Synonymous chemical names:
celacinnine

External chemical identifiers:
CID:6452921, ChEBI:132186, ZINC:ZINC000014652469

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Chemical structure information

SMILES:
O=C1NCCCN(CCCCN[C@@H](C1)c1ccccc1)C(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1

InChIKey:
OROFOUPCOTVAJQ-NSFRLNINSA-N

DeepSMILES:
O=CNCCCNCCCCN[C@@H]C%13)cccccc6))))))))))))C=O)/C=C/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)NCCCCN(C(=O)C=Cc2ccccc2)CCCN1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)NCCCCN(C(O)CCC2CCCCC2)CCCN1

Scaffold Graph level:
CC1CCCCC(C(C)CCC2CCCCC2)CCCCCC(C2CCCCC2)C1

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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: 0.175

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Chemical structure download