Summary

IMPPAT Phytochemical identifier: IMPHY000671

Phytochemical name: Thaligrisine

Synonymous chemical names:
thaligrisine

External chemical identifiers:
CID:10031670, ChEMBL:CHEMBL1186148, ZINC:ZINC000044351713

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Chemical structure information

SMILES:
COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC

InChI:
InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m0/s1

InChIKey:
ZKGBUDJODLZAHS-IOWSJCHKSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccO)cc6)OC)))))))))))))))))))C[C@H]NC)CCcc6ccO)cc6)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1

Scaffold Graph/Node level:
C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1

Scaffold Graph level:
C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1

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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: 0.522

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Chemical structure download