Summary

IMPPAT Phytochemical identifier: IMPHY004520

Phytochemical name: Isoliensinine

Synonymous chemical names:
isoliensinine, liensinine, iso

External chemical identifiers:
CID:5274591, ChEMBL:CHEMBL502370, ZINC:ZINC000042806008, SureChEMBL:SCHEMBL12807696, MolPort-020-005-793

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Chemical structure information

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

InChI:
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

InChIKey:
AJPXZTKPPINUKN-FIRIVFDPSA-N

DeepSMILES:
COcccccc6))C[C@H]NC)CCcc6ccOcccccc6O))))C[C@H]NC)CCcc6ccO)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: 0.683

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Chemical structure download