Veratrine (CED0008205)

Record Information
Version1.0
Creation Date2016-06-03 10:24:18 UTC
Update Date2026-03-31 16:53:56 UTC
Accession NumberCHEM042897
Identification
Common NameVeratrine
ClassSmall Molecule
Description
Veratrine belongs to the steroidal alkaloids, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 591.74 g/mol, Veratrine is a heavy molecule. Its chemical formula is C32H49NO9. This compound is found in or released from 14 recorded sources. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also present in textiles, leather and furnishings, specifically in synthetic textiles as well as carpets and rugs. Additional sources include drinking water and water supply, specifically drinking water, and food, food processing and cookware via food packaging. In the healthcare, pharmaceuticals and veterinary products sector, it is found in medical devices, while the energy, oil and gas sector lists lubricants as a source. Veratrine is also associated with two other sectors. Recorded exposure routes for this substance include inhalation, oral exposure, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
CevadineMeSH
VeratrineMeSH
(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2Z)-2-methylbut-2-enoic acidGenerator
Chemical FormulaC32H49NO9
Average Molecular Mass591.742 g/mol
Monoisotopic Mass591.341 g/mol
CAS Registry Number62-59-9
IUPAC Name(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2Z)-2-methylbut-2-enoate
Traditional Name(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2Z)-2-methylbut-2-enoate
SMILES[H]\C(C)=C(/C)C(=O)O[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@]5(O)C[C@]([H])(O)[C@@]6(O)[C@@]([H])(CN7C[C@@]([H])(C)CC[C@@]7([H])[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O
InChI IdentifierInChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChI KeyDBUCFOVFALNEOO-HWBIYQLFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal alkaloids
Direct ParentCerveratrum-type alkaloids
Alternative Parents
Substituents
  • Cerveratrum-type alkaloid
  • Azasteroid
  • Quinolizidine
  • Alkaloid or derivatives
  • Oxepane
  • Fatty acid ester
  • Piperidine
  • Fatty acyl
  • Cyclic alcohol
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Tertiary aliphatic amine
  • Tertiary amine
  • Hemiacetal
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • 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 Solubility1.78 g/LALOGPS
logP1.04ALOGPS
logP0.86ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.88ChemAxon
pKa (Strongest Basic)8.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area160.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity151.59 m³·mol⁻¹ChemAxon
Polarizability64.04 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-2000290000-1daeee68b69aa4cffd49Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05al-9000150000-402d1ab5b8393dcb2920Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a7i-9000310000-ecb641a36881388fb137Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1000090000-7a7498c3448adb2921ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052e-9110360000-aa5ba6e225f70cfcc532Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9002000000-6bfe44c34e55ccb75889Not AvailableView Spectrum
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
110.0Log mg/kg[60:200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot 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
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)3500.41
Click to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)24.2111
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1P54751Mus musculusPredicted (SEA)16.3483
Click to view 3D structureEukaryotic initiation factor 4A-IP60843Mus musculusPredicted (SEA)9.9647
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)1039.99
Click to view 3D structurePotassium-transporting ATPase alpha chain 2P54707HumansPredicted (SEA)20.2408
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)3312.17
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)5649.52
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)1833.66
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)5278.8
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)4619.96
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)14.5578
Click to view 3D structureRyanodine receptor 2Q8WN72Canis lupus familiarisPredicted (SEA)17.8275
Click to view 3D structureRyanodine receptor 3A2AGL3Mus musculusPredicted (SEA)17.8275
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)579.042
Tyrosine-protein phosphatase non-receptor type 2 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 2P17706HumansPredicted (SEA)3837.03
Pyruvate carboxylase, mitochondrial structureClick to view 3D structurePyruvate carboxylase, mitochondrialP11498HumansPredicted (SEA)12.6894
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)3042.81
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)274.574
Click to view 3D structure4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5Q11128HumansPredicted (SEA)2.33548
Click to view 3D structureS-adenosyl-L-methionine:delta24-sterol-C-methyltransferaseQ43445Glycine maxPredicted (SEA)5.2159
Click to view 3D structureGlycogen [starch] synthase, liverP54840HumansPredicted (SEA)35.5771
Click to view 3D structureGlucose-6-phosphatase catalytic subunit 1P43428Rattus norvegicusPredicted (SEA)35.5771
Click to view 3D structureAdenylate cyclase type 1P19754Bos taurusPredicted (SEA)13.6236
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4308.57
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 LinkVeratridine
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5380394
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References