Summary

IMPPAT Phytochemical identifier: IMPHY009574

Phytochemical name: Dehydrocarpaine I

Synonymous chemical names:
dehydrocarpaine i

External chemical identifiers:
CID:131750991, ChEBI:172704

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Chemical structure information

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

InChI:
InChI=1S/C28H48N2O4/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/h21,23-26,29H,3-20H2,1-2H3

InChIKey:
KGQYREIAHMZYSA-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCC2CCC(CN2)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: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 1.022

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Chemical structure download