Summary

IMPPAT Phytochemical identifier: IMPHY007891

Phytochemical name: Egenine

Synonymous chemical names:
egenine, egenine,(+)-

External chemical identifiers:
CID:189685, ZINC:ZINC000005966937, SureChEMBL:SCHEMBL12904807

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Chemical structure information

SMILES:
CN1CCc2c([C@H]1[C@@H]1O[C@@H](c3c1ccc1c3OCO1)O)cc1c(c2)OCO1

InChI:
InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1

InChIKey:
YMHFBUOKLSWOQF-NSHGMRRFSA-N

DeepSMILES:
CNCCcc[C@H]6[C@@H]O[C@@H]cc5cccc6OCO5)))))))))O)))))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1, c[C@@H](O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C(C1OCc3c1ccc1c3OCO1)NCC2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2C(C2OCC3C2CCC2OCOC23)N1

Scaffold Graph level:
C1CC2CC3CCCC(C4CCC5C6CCCC6CCC54)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids, Polyketides

NP Classifier Superclass: Tyrosine alkaloids, Cyclic polyketides

NP Classifier Class: Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.505

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Chemical structure download