Summary

IMPPAT Phytochemical identifier: IMPHY006071

Phytochemical name: Swertiapuniside

Synonymous chemical names:
1,5,8-trihydroxy-3-methoxy-xanthone-8-o-beta-d-glucopyranoside

External chemical identifiers:
CID:5487497, ZINC:ZINC000195807459

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(c4c3c(=O)c3c(o4)cc(cc3O)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H30O16/c1-37-8-4-10(29)15-12(5-8)39-24-9(28)2-3-11(16(24)19(15)32)40-26-23(36)21(34)18(31)14(42-26)7-38-25-22(35)20(33)17(30)13(6-27)41-25/h2-5,13-14,17-18,20-23,25-31,33-36H,6-7H2,1H3/t13-,14-,17-,18-,20+,21+,22-,23-,25-,26-/m1/s1

InChIKey:
FUGLBEBIZNJPSY-MYDOPKHDSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))OC)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.809

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Chemical structure download