(+)-Erysotrine (CED0027056)

Record Information

Version

1.0

Creation Date

2016-05-25 21:36:27 UTC

Update Date

2026-04-06 02:21:34 UTC

Accession Number

CHEM024281

Identification

Common Name

(+)-Erysotrine

Class

Small Molecule

Description

(+)-Erysotrine is an organic compound with the chemical formula C19H23NO3 and an average molecular weight of 313.39 g/mol. (+)-Erysotrine belongs to the erythrinanes, a subclass of erythrina alkaloids within the organic compounds. This compound has been identified in or released from 13 recorded sources across several 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. It is also recorded in food packaging within the food, food processing and cookware sector. Additionally, the compound is present in medical devices under healthcare, pharmaceuticals and veterinary products, and in lubricants used in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded. Recorded exposure routes for (+)-Erysotrine include inhalation, oral, and touch.

Contaminant Type

PFAS
Phytotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₃

Average Molecular Mass

313.391 g/mol

Monoisotopic Mass

313.168 g/mol

CAS Registry Number

27740-43-8

IUPAC Name

(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene

Traditional Name

erysotrine

SMILES

CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31

InChI Identifier

InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1

InChI Key

WXVSPYOOFCCEII-KXBFYZLASA-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.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Indole or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Pyrroline
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:4838 )
Isoquinoline alkaloids (C09423 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.06	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.44 m³·mol⁻¹	ChemAxon
Polarizability	34.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001j-0190000000-b5cb3c00dddc2b2bd6cb	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0039000000-f4c6d3e6a6b42fb21037	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0096000000-3d4598c60e33be4e06ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uml-0290000000-3232db90b0af0672dcb9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0019000000-bfffd51bb34610a61211	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0096000000-006957529beb7fcd4396	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-0090000000-60470751724611028c7f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-879645690cd5fc806db2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-0089000000-f2b613ecbf7d1398a8f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kal-0190000000-7ba1d1b4487c1015c2d0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-19200665d806a98057c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0039000000-a3e8f0c32be6d8526a81	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-0090000000-f9cca7e938a5a73dbf40	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
190.0	Log mg/kg	[100:340]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
120	Wires and cables	Electrical & Electronic Equipment	Not Available
121	Printed circuit boards	Electrical & Electronic Equipment	Not Available
125	Batteries	Electrical & Electronic Equipment	Not Available
130	Semiconductors	Electrical & Electronic Equipment	Not Available
138	Lubricants	Energy, oil & gas	Not Available
147	Food packaging	Food, food processing & cookware	Not Available
174	Lubricants	Industrial manufacturing & chemical processing	Not Available
234	Medical devices	Healthcare, pharmaceuticals & veterinary products	Not Available
451	Carpets and Rugs	Textiles, leather & furnishings	Not Available
454	Synthetic textiles	Textiles, leather & furnishings	Not Available
490		Personal care & cosmetics	Not Available
492	Cell phones	Electrical & Electronic Equipment	Not Available
493	Capacitors	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	867.785
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	441.483
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	1213.2
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1271.98
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1229.47
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	835.011
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	1248.62
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	66.1718
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	1275.01
Click to view 3D structure	Synaptic vesicular amine transporter	Q05940	Humans	Predicted (SEA)	26.313
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	518.087
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	1143.92
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	497.768
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	750.622
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	1388.36
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	992.422
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	700.487
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1834.21
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	556.155
Click to view 3D structure	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	Humans	Predicted (SEA)	296.216
Click to view 3D structure	cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A	Q14432	Humans	Predicted (SEA)	187.694
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	93.8083
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	1640.67
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	2255.76
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	1561.5