Agrostemmasaponine 1 (CED0000051)

Record Information
Version1.0
Creation Date2026-04-06 01:17:06 UTC
Update Date2026-05-21 00:31:09 UTC
Accession NumberCHEM114184
Identification
Common NameAgrostemmasaponine 1
ClassSmall Molecule
Description
Agrostemmasaponine 1 is a chemical compound with the formula C66H102O32. Agrostemmasaponine 1 belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. This substance has been identified in or released from 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the textiles, leather, and furnishings sector, it is associated with synthetic textiles as well as carpets and rugs. Its presence is also recorded in food packaging within the food, food processing, and cookware sector, and in medical devices within the healthcare, pharmaceuticals, and veterinary products sector. Additionally, it is found in lubricants used in both the energy, oil, and gas sector and the industrial manufacturing and chemical processing sector, as well as in one other sector. Recorded routes of exposure for this compound include inhalation, oral ingestion, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
6-{[(3S,4S,4ar,6ar,6BS,8as,12as,14ar,14BR)-8a-[({5-acetyl-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxyoxan-2-yl}oxy)carbonyl]-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,6b,7,8,8a,9,10,12,12a,14,14a,14b-octadecahydropicen-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-carboxylateGenerator
Chemical FormulaC66H102O32
Average Molecular MassNot Available
Monoisotopic Mass1406.635 g/mol
CAS Registry NumberNot Available
IUPAC Name6-{[(3S,4R,4aR,6aS,6bR,8aR,12aS,14aR,14bS)-8a-[({5-acetyl-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxyoxan-2-yl}oxy)carbonyl]-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,6b,7,8,8a,9,10,12,12a,14,14a,14b-octadecahydropicen-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-{[(3S,4R,4aR,6aS,6bR,8aR,12aS,14aR,14bS)-8a-[({5-acetyl-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxyoxan-2-yl}oxy)carbonyl]-4-formyl-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
SMILESNot Available
InChI IdentifierInChI=1S/C66H102O32/c1-25(70)27-22-87-58(51(37(27)73)96-57-47(83)48(36(72)26(2)89-57)93-55-44(80)41(77)39(75)31(20-67)90-55)98-60(86)66-17-15-61(3,4)19-29(66)28-9-10-34-62(5)13-12-35(63(6,24-69)33(62)11-14-65(34,8)64(28,7)16-18-66)92-59-52(97-56-45(81)42(78)40(76)32(21-68)91-56)49(46(82)50(95-59)53(84)85)94-54-43(79)38(74)30(71)23-88-54/h9,24,26-27,29-52,54-59,67-68,71-83H,10-23H2,1-8H3,(H,84,85)/t26?,27?,29-,30?,31?,32?,33+,34+,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,54?,55?,56?,57?,58?,59?,62-,63-,64+,65+,66-/m0/s1
InChI KeyZHTGRDKGTZFYDC-SEOAMRKZSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP-2.2ChemAxon
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area502.72 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity323.74 m³·mol⁻¹ChemAxon
Polarizability141.3 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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)0.155698
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)18.2167
FUN14 domain-containing protein 1 structureClick to view 3D structureFUN14 domain-containing protein 1Q8IVP5HumansPredicted (SEA)2.80257
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)1.55698
Tyrosine-protein phosphatase non-receptor type 2 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 2P17706HumansPredicted (SEA)6.53933
Click to view 3D structureHemagglutininB4URE7Influenza A virusPredicted (SEA)1.40129
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)31.8403
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)29.2713
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)48.9672
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)29.3492
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)29.5049
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)27.4808
Cholesteryl ester transfer protein structureClick to view 3D structureCholesteryl ester transfer proteinP11597HumansPredicted (SEA)9.49761
Click to view 3D structureGlycogen [starch] synthase, liverP54840HumansPredicted (SEA)5.29375
Click to view 3D structureGlucose-6-phosphatase catalytic subunit 1P43428Rattus norvegicusPredicted (SEA)5.29375
Click to view 3D structureChitin synthase 1P08004Saccharomyces cerevisiae S288cPredicted (SEA)0.700643
Click to view 3D structureDNA polymerase betaP06766Rattus norvegicusPredicted (SEA)4.98235
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)4.51525
Click to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)4.51525
Click to view 3D structureGlycogen phosphorylase, muscle formP00489Oryctolagus cuniculusPredicted (SEA)4.35956
Click to view 3D structureE-selectinP98105Rattus norvegicusPredicted (SEA)1.94623
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1228.93
Pyruvate carboxylase, mitochondrial structureClick to view 3D structurePyruvate carboxylase, mitochondrialP11498HumansPredicted (SEA)2.56902
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)25.6124
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P50172Mus musculusPredicted (SEA)50.2906
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References