Summary

IMPPAT Phytochemical identifier: IMPHY002757

Phytochemical name: Lagerine

Synonymous chemical names:
lagerine

External chemical identifiers:
CID:101473393, ZINC:ZINC000238769949

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Chemical structure information

SMILES:
COc1ccc2c(c1O)Oc1ccc(cc1)CCC(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1

InChI:
InChI=1S/C25H29NO5/c1-29-22-11-10-20-21-15-19(14-17-4-2-3-13-26(17)21)30-23(27)12-7-16-5-8-18(9-6-16)31-25(20)24(22)28/h5-6,8-11,17,19,21,28H,2-4,7,12-15H2,1H3/t17-,19+,21+/m1/s1

InChIKey:
OBHAUUFTXJOWIW-LMNJBCLMSA-N

DeepSMILES:
COcccccc6O))Occcccc6))CCC=O)O[C@@H]C[C@@H]%14NCCCC[C@@H]6C%10

Functional groups:
CC(=O)OC, CN(C)C, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ccc(cc2)Oc2ccccc2C2CC(CC3CCCCN32)O1

Scaffold Graph/Node level:
OC1CCC2CCC(CC2)OC2CCCCC2C2CC(CC3CCCCN32)O1

Scaffold Graph level:
CC1CCC2CCC(CC2)CC2CCCCC2C2CC(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: 1.931

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Chemical structure download