Summary

IMPPAT Phytochemical identifier: IMPHY009319

Phytochemical name: Salvadoraside

Synonymous chemical names:
salvadoraside

External chemical identifiers:
CID:101630443, ZINC:ZINC000255221135

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H48O18/c1-44-18-6-14(7-19(45-2)31(18)51-33-28(42)26(40)24(38)22(11-36)49-33)5-16-13-48-30(17(16)10-35)15-8-20(46-3)32(21(9-15)47-4)52-34-29(43)27(41)25(39)23(12-37)50-34/h6-9,16-17,22-30,33-43H,5,10-13H2,1-4H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,33-,34-/m0/s1

InChIKey:
JJHDIHQKWJEDDR-AKQAFXPFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6OC))))C[C@H]CO[C@@H][C@H]5CO)))cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(OC2CCCCO2)ccc1CC1COC(c2ccc(OC3CCCCO3)cc2)C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(CC3COC(C4CCC(OC5CCCCO5)CC4)C3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(C4CCC(CC5CCCCC5)CC4)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.345

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Chemical structure download