Summary

IMPPAT Phytochemical identifier: IMPHY011254

Phytochemical name: Thesinine-4'-O-beta-D-glucoside

Synonymous chemical names:
thesinine-4'-o-beta-d-glucoside, thesinine-4-o-beta-d-glucoside

External chemical identifiers:
CID:90478759, FDASRS:DPG1D4BJHB

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@@H]2CCN3[C@@H]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1

InChIKey:
VRWXOVDCMDXQDO-VDEBYVOPSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@@H]CCN[C@@H]5CCC5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CN(C)C, CO, c/C=C/C(=O)OC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCN2CCCC12

Scaffold Graph/Node level:
OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCN2CCCC12

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.401

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Chemical structure download