Saponarioside B (CED0033054)

Record Information
Version1.0
Creation Date2016-05-25 23:51:44 UTC
Update Date2026-04-06 01:18:44 UTC
Accession NumberCHEM027622
Identification
Common NameSaponarioside B
ClassSmall Molecule
Description
Saponarioside B is a chemical compound with the molecular formula C77H120O41. Saponarioside B belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 1,702 g/mol, Saponarioside B is a heavy molecule. The compound has been found in or released from 13 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with capacitors, batteries, wires and cables, cell phones, printed circuit boards, and one additional source. It is found within textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Within the food, food processing and cookware sector, it is linked to food packaging, while its presence in healthcare, pharmaceuticals and veterinary products is noted in medical devices. Additionally, the compound is found in lubricants used in both energy, oil and gas, as well as industrial manufacturing and chemical processing, along with one more sector. Recorded routes of exposure for Saponarioside B include inhalation, oral, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC77H120O41
Average Molecular Mass1701.752 g/mol
Monoisotopic Mass1700.731 g/mol
CAS Registry Number214552-00-8
IUPAC Name6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
SMILESCC1OC(OC2C(O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(C)OC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O
InChI IdentifierInChI=1S/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100)
InChI KeyDLMZYWJEFCXXFP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Fatty acyl
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aldehyde
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.8 g/LALOGPS
logP0.19ALOGPS
logP-4.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count39ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area629.79 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity381.76 m³·mol⁻¹ChemAxon
Polarizability170.17 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0030569113-dabe85384d6663677346Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ff0-2364945013-60004ed7f5dc094faf0fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kx0-2945836123-b6508840f6808a148d7dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-2340449003-15f07587a9b3de0ab04cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0560-3940638002-d91a89e659dcebe24ab0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-4940300000-dbfd7bf1ecb7835a3178Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-1102409102-5ff2f130737bcddef5f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-3910105001-2a3f576da0b20c955625Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-8345014901-a74cb01440ecbc26b04cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0422455901-17d8ca7da0b4bd6f8cb0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0944120211-40494ba9c1e0dd6648bdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-2912103503-3f1fb5f6e13e63fa21fdNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1P54751Mus musculusPredicted (SEA)0.233548
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)1.55698
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)38.5354
FUN14 domain-containing protein 1 structureClick to view 3D structureFUN14 domain-containing protein 1Q8IVP5HumansPredicted (SEA)3.73676
Click to view 3D structureHemagglutininB4URE7Influenza A virusPredicted (SEA)2.41333
Tyrosine-protein phosphatase non-receptor type 2 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 2P17706HumansPredicted (SEA)13.7015
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)48.033
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)53.4824
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)146.824
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)71.777
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)60.8002
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)57.297
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)3.65891
Click to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)3.65891
Click to view 3D structureGlycogen [starch] synthase, liverP54840HumansPredicted (SEA)6.61718
Click to view 3D structureGlucose-6-phosphatase catalytic subunit 1P43428Rattus norvegicusPredicted (SEA)6.61718
Cholesteryl ester transfer protein structureClick to view 3D structureCholesteryl ester transfer proteinP11597HumansPredicted (SEA)35.5771
Click to view 3D structureE-selectinP98105Rattus norvegicusPredicted (SEA)2.41333
Click to view 3D structureChitin synthase 1P08004Saccharomyces cerevisiae S288cPredicted (SEA)2.17978
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)34.1758
Click to view 3D structureDNA polymerase betaP06766Rattus norvegicusPredicted (SEA)5.83869
Pyruvate carboxylase, mitochondrial structureClick to view 3D structurePyruvate carboxylase, mitochondrialP11498HumansPredicted (SEA)3.58106
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2658.55
Click to view 3D structureGlycogen phosphorylase, muscle formP00489Oryctolagus cuniculusPredicted (SEA)8.40772
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P50172Mus musculusPredicted (SEA)96.3773
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033407
FooDB IDFDB011441
Phenol Explorer IDNot Available
KNApSAcK IDC00050216
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID73820820
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM