Summary

IMPPAT Phytochemical identifier: IMPHY008950

Phytochemical name: Tiliageine

Synonymous chemical names:
tiliageine

External chemical identifiers:
CID:76315750, ChEMBL:CHEMBL2262394, ZINC:ZINC000103287602

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Chemical structure information

SMILES:
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(-c4cc(C3)ccc4OC)c2)O)C)cc(c1O)OC)C

InChI:
InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-22-7-9-31(42-3)27(15-22)26-14-21(6-8-30(26)40)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1

InChIKey:
YZGZHFUKHPDLOJ-WDYNHAJCSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10OcccCCN[C@H]6Cccccc-cccC%22)ccc6OC))))))))c6))O)))))))C))))ccc6O))OC))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)-c1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)C1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC(C1)C1CCCC(C1)CC1CCCC3CCCC(CC4CCC5CCCC(C2)C5C4)C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.469

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Chemical structure download