Summary

IMPPAT Phytochemical identifier: IMPHY011528

Phytochemical name: Tiliacorine

Synonymous chemical names:
tiliacorine, tiliacorinine

External chemical identifiers:
CID:442369, ChEMBL:CHEMBL2017489, ChEBI:9597, ZINC:ZINC000028538573, SureChEMBL:SCHEMBL21807735

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(-c2cc(C3)ccc2OC)c(O)cc1)C)C

InChI:
InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1

InChIKey:
DQIJJKSVYLLDQW-NSOVKSMOSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))Cccc-cccC%20)ccc6OC))))))))cO)cc6))))))))C))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)-c1cccc(c1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31

Scaffold Graph level:
C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCC4CC5CC6CCCC(C2)C6CC5CC4C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.454

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Chemical structure download