Summary

IMPPAT Phytochemical identifier: IMPHY012833

Phytochemical name: Capparisinine

Synonymous chemical names:
capparisinine

External chemical identifiers:
CID:5373784

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Chemical structure information

SMILES:
COc1cc2Oc3cc(/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/c1c(c2)OC)ccc3O

InChI:
InChI=1S/C27H33N3O6/c1-34-23-17-20-18-24(35-2)21(23)8-11-27(33)29-14-4-3-12-28-13-5-15-30-26(32)10-7-19-6-9-22(31)25(16-19)36-20/h6-11,16-18,28,31H,3-5,12-15H2,1-2H3,(H,29,33)(H,30,32)/b10-7+,11-8+

InChIKey:
NUYJJSYIZAZKPD-AMMQDNIMSA-N

DeepSMILES:
COcccOccc/C=C/C=O)NCCCNCCCCNC=O)/C=C/c%24cc%24)OC))))))))))))))))))))ccc6O

Functional groups:
CNC, c/C=C/C(=O)NC, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccc(cc2)Oc2cccc(c2)C=CC(=O)NCCCNCCCCN1

Scaffold Graph/Node level:
OC1CCC2CCC(CC2)OC2CCCC(CCC(O)NCCCNCCCCN1)C2

Scaffold Graph level:
CC1CCCCCCCCCCC(C)CCC2CCCC(C2)CC2CCC(CC1)CC2

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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: 1.614

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Chemical structure download