Summary

IMPPAT Phytochemical identifier: IMPHY013426

Phytochemical name: Swertiajaponin 3'-O-gentiobioside

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

External chemical identifiers:
CID:44258374

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3cc(ccc3O)c3cc(=O)c4c(o3)cc(c(c4O)[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)OC)C([C@H]([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H42O21/c1-49-15-6-16-20(25(42)21(15)32-29(46)26(43)22(39)17(7-35)52-32)12(38)5-13(51-16)10-2-3-11(37)14(4-10)53-34-31(48)28(45)24(41)19(55-34)9-50-33-30(47)27(44)23(40)18(8-36)54-33/h2-6,17-19,22-24,26-37,39-48H,7-9H2,1H3/t17?,18?,19?,22-,23-,24-,26+,27+,28+,29?,30?,31?,32+,33-,34-/m1/s1

InChIKey:
VMJVTNFHNNWHNY-FUYNLTIQSA-N

DeepSMILES:
OCCO[C@@H]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)))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, COC, 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=c1cc(-c2cccc(OC3CCCC(COC4CCCCO4)O3)c2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCC(COC4CCCCO4)O3)C2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCC(CCC4CCCCC4)C3)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: 1.637

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Chemical structure download