Summary

IMPPAT Phytochemical identifier: IMPHY012924

Phytochemical name: Lyfoline

Synonymous chemical names:
lyfoline

External chemical identifiers:
CID:6436825, ChEMBL:CHEMBL1172804, ZINC:ZINC000005371568

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Chemical structure information

SMILES:
COc1cc2-c3cc(/C=CC(=O)O[C@@H]4C[C@@H](c2cc1O)N1CCCC[C@@H]1C4)ccc3O

InChI:
InChI=1S/C25H27NO5/c1-30-24-14-18-19(13-23(24)28)21-12-17(11-16-4-2-3-9-26(16)21)31-25(29)8-6-15-5-7-22(27)20(18)10-15/h5-8,10,13-14,16-17,21,27-28H,2-4,9,11-12H2,1H3/b8-6-/t16-,17+,21+/m1/s1

InChIKey:
CDTGNBVPXHNHGE-RDOPERODSA-N

DeepSMILES:
COccc-ccc/C=CC=O)O[C@@H]C[C@@H]c%12cc%16O))))NCCCC[C@@H]6C%10))))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cccc(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: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.109

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Chemical structure download