Summary

IMPPAT Phytochemical identifier: IMPHY013425

Phytochemical name: Swertiajaponin 3'-O-glucoside

Synonymous chemical names:
swertiajaponin-3'-o-glucoside

External chemical identifiers:
CID:44258372

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O16/c1-40-14-6-15-18(22(35)19(14)27-25(38)23(36)20(33)16(7-29)42-27)11(32)5-12(41-15)9-2-3-10(31)13(4-9)43-28-26(39)24(37)21(34)17(8-30)44-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16?,17?,20-,21-,23+,24+,25?,26?,27+,28-/m1/s1

InChIKey:
RXCSLWWSSDJODS-MNMACOOLSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))OC)))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.801

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Chemical structure download