Summary

IMPPAT Phytochemical identifier: IMPHY002957

Phytochemical name: Thalmethine

Synonymous chemical names:
thalmethine

External chemical identifiers:
CID:266506, MolPort-000-759-271

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Chemical structure information

SMILES:
COc1cc2C3=NCCc2cc1Oc1c2c(CCN(C2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1OC)OC

InChI:
InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-26-20-31(40-2)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3

InChIKey:
XYCPAFFKEUHURW-UHFFFAOYSA-N

DeepSMILES:
COcccC=NCCc6cc%10OcccCCNC6Ccccccc6)OccccC%27)cc6))))))))O)))))))C))))ccc6OC)))OC

Functional groups:
CN(C)C, cC(C)=NC, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)CC3CCCC4CCCC(CC(C1)C2)C43

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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: 2.146

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Chemical structure download