(2s,3r,4s,4ar,6ar,8as,12as,13s,14ar,14br)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid (CED0127627)

Record Information
Version1.0
Creation Date2026-08-22 10:22:32 UTC
Update Date2026-08-22 10:22:32 UTC
Accession NumberCHEM213356
Identification
Common Name(2s,3r,4s,4ar,6ar,8as,12as,13s,14ar,14br)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid
ClassSmall Molecule
Description
(2s,3r,4s,4ar,6ar,8as,12as,13s,14ar,14br)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 537.10 g/mol, (2s,3r,4s,4ar,6ar,8as,12as,13s,14ar,14br)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1h-picene-4,8a-dicarboxylic acid is a heavy molecule. It has the chemical formula C30H45ClO6. This compound is identified as being found in or released from three recorded sources related to food, food processing, and cookware. These sources specifically include brew kettles, the preparation of malt, and the preparation of wort.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC30H45ClO6
Average Molecular Mass537.100 g/mol
Monoisotopic Mass536.290 g/mol
CAS Registry Number2469-34-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
InChI KeyCWHJIJJSDGEHNS-MYLFLSLOSA-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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1418.0Log mg/kg[800:2500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
542Brew KettlesFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)23.6662
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)28.5707
FUN14 domain-containing protein 1 structureClick to view 3D structureFUN14 domain-containing protein 1Q8IVP5HumansPredicted (SEA)3.65891
Tyrosine-protein phosphatase non-receptor type 2 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 2P17706HumansPredicted (SEA)14.5578
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)58.3091
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)35.0322
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)53.3267
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)70.6871
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)122.457
Click to view 3D structureDNA polymerase betaP06766Rattus norvegicusPredicted (SEA)5.44945
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)1922.41
Cholesteryl ester transfer protein structureClick to view 3D structureCholesteryl ester transfer proteinP11597HumansPredicted (SEA)59.4768
Transcription factor p65 structureClick to view 3D structureTranscription factor p65Q04206HumansPredicted (SEA)145.578
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)1078.13
Click to view 3D structureGlycogen phosphorylase, muscle formP00489Oryctolagus cuniculusPredicted (SEA)12.7673
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)879.618
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)88.4367
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)785.966
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)532.177
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)63.4471
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)44.9968
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)1188.45
Click to view 3D structureEcdysone receptorP34021Drosophila melanogasterPredicted (SEA)9.73115
Click to view 3D structure3-dehydroquinate synthaseP07639Escherichia coli K-12Predicted (SEA)2.02408
Alpha-crystallin A chain structureClick to view 3D structureAlpha-crystallin A chainP02489HumansPredicted (SEA)7.16213
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available