Summary

IMPPAT Phytochemical identifier: IMPHY002775

Phytochemical name: Thalsivasine

Synonymous chemical names:
thalsivasine

External chemical identifiers:
CID:101428567, ZINC:ZINC000085977360

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2CCN=C(c2cc1OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C

InChI:
InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-22-7-10-29(40-2)31(17-22)43-25-8-5-21(6-9-25)15-27-26-20-30(41-3)32(44-36)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3/t28-/m0/s1

InChIKey:
JFSKADBFGYJFML-NDEPHWFRSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10O))OcccCCN=Cc6cc%10OC)))))CccccOcccC%21)ccc6OC)))))))))cc6))))))))))))))))))C

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: 2.01

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Chemical structure download