Salicifoline

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	6c2d56a7-2818-4b8d-bc6c-bc45654d0037
Taxonomy	Benzenoids > Phenols > Methoxyphenols
IUPAC Name	2-(3-hydroxy-4-methoxyphenyl)ethyl-trimethylazanium
SMILES (Canonical)	C[N+](C)(C)CCC1=CC(=C(C=C1)OC)O
SMILES (Isomeric)	C[N+](C)(C)CCC1=CC(=C(C=C1)OC)O
InChI	InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1
InChI Key	REIMFKRWHOKOHQ-UHFFFAOYSA-O
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₀NO₂+
Molecular Weight	210.29 g/mol
Exact Mass	210.149403881 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	1.20
Atomic LogP (AlogP)	1.65
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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6882-07-1

2-(3-hydroxy-4-methoxyphenyl)-N,N,N-trimethylethan-1-aminium

Benzeneethanaminium, 3-hydroxy-4-methoxy-N,N,N-trimethyl-

2-(3-hydroxy-4-methoxyphenyl)ethyl-trimethylazanium

CHEBI:80899

DTXSID20218923

AKOS040753901

C17063

Q27151397

3-Hydroxy-4-methoxy-N,N,N-trimethylbenzeneethanaminium

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8575	85.75%
Caco-2	+	0.9250	92.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7534	75.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9218	92.18%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.7837	78.37%
CYP3A4 substrate	-	0.5957	59.57%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	+	0.4391	43.91%
CYP3A4 inhibition	-	0.9512	95.12%
CYP2C9 inhibition	-	0.8659	86.59%
CYP2C19 inhibition	-	0.9182	91.82%
CYP2D6 inhibition	-	0.5929	59.29%
CYP1A2 inhibition	-	0.8053	80.53%
CYP2C8 inhibition	+	0.7338	73.38%
CYP inhibitory promiscuity	-	0.9569	95.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.7233	72.33%
Eye corrosion	-	0.9314	93.14%
Eye irritation	+	0.6620	66.20%
Skin irritation	-	0.6118	61.18%
Skin corrosion	-	0.7196	71.96%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6517	65.17%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.7728	77.28%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7569	75.69%
Acute Oral Toxicity (c)	III	0.5556	55.56%
Estrogen receptor binding	-	0.5906	59.06%
Androgen receptor binding	-	0.6619	66.19%
Thyroid receptor binding	-	0.6717	67.17%
Glucocorticoid receptor binding	-	0.7676	76.76%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6963	69.63%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5751	57.51%
Fish aquatic toxicity	-	0.3811	38.11%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	91.12%	90.20%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.21%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.39%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.27%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.35%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.22%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.99%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.93%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.28%	95.56%
CHEMBL3194	P02766	Transthyretin	81.23%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.12%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.57%	86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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