Summary

IMPPAT Phytochemical identifier: IMPHY009567

Phytochemical name: Dehydrocarpaine II

Synonymous chemical names:
dehydrocarpaine ii

External chemical identifiers:
CID:131750992, ChEBI:169208

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Chemical structure information

SMILES:
O=C1CCCCCCCC2CCC(C(=N2)C)OC(=O)CCCCCCCC2CCC(O1)C(=N2)C

InChI:
InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3

InChIKey:
OEDAQCLCHGASNH-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCCCCCC=N6)C))OC=O)CCCCCCCCCCCO%26)C=N6)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCC2CCC(C=N2)OC(=O)CCCCCCCC2CCC(C=N2)O1

Scaffold Graph/Node level:
OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1

Scaffold Graph level:
CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.417

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Chemical structure download