Coryneine

Details

• Internal ID: b3fc8a69-5d20-4d0a-a654-dfb935f94618
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols > Catecholamines and derivatives
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium
• InChI: InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1
• InChI Key: VDTBORSEFUUDTP-UHFFFAOYSA-O
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈NO₂+
• Molecular Weight: 196.27 g/mol
• Exact Mass: 196.133753817 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 7224-66-0
• 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium
• Quaternary dopamine
• DTXSID30222576
• 3,4-Dihydroxyphenethyltrimethylammonium
• RefChem:128161
• DTXCID60145067
• CHEBI:81125
• Dopamine methiodide
• orb1296895
• SCHEMBL4824806
• CHEMBL1179320
• SCHEMBL29749808
• AKOS030573589
• [2-(3,4-dihydroxyphenyl)ethyl]trimethylazanium
• C17486
• Q27155082

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9059	90.59%
Caco-2	+	0.7706	77.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7338	73.38%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9787	97.87%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.9210	92.10%
CYP3A4 substrate	-	0.6902	69.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3677	36.77%
CYP3A4 inhibition	-	0.9480	94.80%
CYP2C9 inhibition	-	0.8130	81.30%
CYP2C19 inhibition	-	0.9167	91.67%
CYP2D6 inhibition	-	0.7935	79.35%
CYP1A2 inhibition	-	0.8122	81.22%
CYP2C8 inhibition	-	0.7166	71.66%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.7384	73.84%
Eye corrosion	-	0.9378	93.78%
Eye irritation	+	0.8748	87.48%
Skin irritation	-	0.6264	62.64%
Skin corrosion	-	0.6829	68.29%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4709	47.09%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.7415	74.15%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7786	77.86%
Acute Oral Toxicity (c)	III	0.6220	62.20%
Estrogen receptor binding	-	0.5220	52.20%
Androgen receptor binding	+	0.6974	69.74%
Thyroid receptor binding	-	0.5979	59.79%
Glucocorticoid receptor binding	-	0.5301	53.01%
Aromatase binding	-	0.4877	48.77%
PPAR gamma	-	0.6071	60.71%
Honey bee toxicity	-	0.9642	96.42%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.6577	65.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.93%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.80%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.14%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

• Aconitum carmichaelii

Cross-Links

• PubChem: 165581
• NPASS: NPC284157
• LOTUS: LTS0206078
• wikiData: Q27155082