Summary

IMPPAT Phytochemical identifier: IMPHY006973

Phytochemical name: Lagerstroemine

Synonymous chemical names:
lagerstroemine

External chemical identifiers:
CID:78385190

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1-c1cc(CCC(=O)OC3CC2N2CCCCC2C3)ccc1O

InChI:
InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3

InChIKey:
RYMSMTOEKVDTDB-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6-cccCCC=O)OCCC%12NCCCCC6C%10))))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1

Scaffold Graph/Node level:
OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1

Scaffold Graph level:
CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12

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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: Quinolizidine alkaloids

NP-Likeness score: 1.795

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Chemical structure download