Summary

IMPPAT Phytochemical identifier: IMPHY006413

Phytochemical name: Capparidisine

Synonymous chemical names:
capparidisine

External chemical identifiers:
CID:5386445, ZINC:ZINC000005765701

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Chemical structure information

SMILES:
COc1c2/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c3cc(Oc(c1OC)cc2)c(O)cc3

InChI:
InChI=1S/C27H33N3O6/c1-34-26-20-8-11-22(27(26)35-2)36-23-18-19(6-10-21(23)31)7-12-24(32)30-17-5-15-28-14-3-4-16-29-25(33)13-9-20/h6-13,18,28,31H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,32)/b12-7+,13-9+

InChIKey:
VLJFIIWEERHAMV-QYFNTBEASA-N

DeepSMILES:
COcc/C=C/C=O)NCCCCNCCCNC=O)/C=C/cccOcc%24OC)))cc%24))))cO)cc6

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: 1.363

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Chemical structure download