Erysodine (CHEM024277)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:36:20 UTC
Update Date2026-04-06 01:42:01 UTC
Accession NumberCHEM024277
Identification
Common NameErysodine
ClassSmall Molecule
DescriptionErysodine is found in green vegetables. Erysodine is an alkaloid from Erythrina fusca (gallito
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+)-ErysodineChEBI
(3beta)-1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-olChEBI
1,2,6,7-Tetradehydro-3beta,15-dimethoxyerythrinan-16-olChEBI
ErysodinChEBI
(3b)-1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-olGenerator
(3Β)-1,2,6,7-tetradehydro-3,15-dimethoxyerythrinan-16-olGenerator
1,2,6,7-Tetradehydro-3b,15-dimethoxyerythrinan-16-olGenerator
1,2,6,7-Tetradehydro-3β,15-dimethoxyerythrinan-16-olGenerator
1,2,6,7-Tetradehydro-3,15-dimethoxy-(3beta)-erythrinan-16-olHMDB
1,2,6,7-Tetradehydro-3,15-dimethoxyerythrinan-16-olHMDB
Erysodine hydrochlorideHMDB
ErysodineMeSH
Chemical FormulaC18H21NO3
Average Molecular Mass299.364 g/mol
Monoisotopic Mass299.152 g/mol
CAS Registry Number7290-03-1
IUPAC Name(1S,16R)-4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-ol
Traditional Name(1S,16R)-4,16-dimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-ol
SMILESCO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1
InChI IdentifierInChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
InChI KeyBDIVMECULLJBMU-KSSFIOAISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassErythrina alkaloids
Sub ClassErythrinanes
Direct ParentErythrinanes
Alternative Parents
Substituents
  • Erythrinane skeleton
  • Tetrahydroisoquinoline
  • Indole or derivatives
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Pyrroline
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP2.23ALOGPS
logP1.55ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.33ChemAxon
pKa (Strongest Basic)11.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.93 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.96 m³·mol⁻¹ChemAxon
Polarizability32.52 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-0290000000-44e8d0cb4f633f7d7c1cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-074l-2049000000-59557b874250c386761bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0039000000-ab894183467e6ddcc8cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0095000000-54f397493cd7e2386dd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01r6-2390000000-e4f453fd1b8583b0b021Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-38b313ffd2730ffa97c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-eab78b80ed8bc0f4a56dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ugl-0090000000-37488e2f38a1af6c7a87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-1d8c7ea64ca3af7aef5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0059000000-efb641ffb7a16329375aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0290000000-dc3dc7953fc9bdc70fd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-cf6f68fb1a2e8ad8e416Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-aac59b6dd8b4076fd131Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gc3-0090000000-0fea4b7b4c1feb476187Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030255
FooDB IDFDB002079
Phenol Explorer IDNot Available
KNApSAcK IDC00019515
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID147826
ChEBI ID573400
PubChem Compound ID169017
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10755736
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=10869225
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=12143000
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=18113523
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=18116959
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19387573
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20240594
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20547737
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21936641
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22127290
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25709566
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=28799721
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=29704599
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=30602319
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=32067490
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=34396757
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=34532215
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=35009024
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=5348524
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=7498257
22.