Summary

IMPPAT Phytochemical identifier: IMPHY001605

Phytochemical name: Neferine

Synonymous chemical names:
neferine

External chemical identifiers:
CID:159654, ChEMBL:CHEMBL455560, ChEBI:176257, ZINC:ZINC000006017976, SureChEMBL:SCHEMBL12807595, MolPort-003-804-322

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Chemical structure information

SMILES:
COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(OC)c(c3)OC)c(c2)OC

InChI:
InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

InChIKey:
MIBATSHDJRIUJK-ROJLCIKYSA-N

DeepSMILES:
COcccccc6))C[C@H]NC)CCcc6ccOcccccc6O))))C[C@H]NC)CCcc6ccOC))cc6)OC))))))))))))))))cc6)OC

Functional groups:
CN(C)C, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccc(Oc4cccc(CC5NCCc6ccccc65)c4)cc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCC(OC4CCCC(CC5NCCC6CCCCC65)C4)CC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCC(CC4CCCC(CC5CCCC6CCCCC65)C4)CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.547

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Chemical structure download