Panosialin wB

Details

• Internal ID: a324bea6-cf37-4d92-b41f-910fd664acc2
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
• IUPAC Name: (3-hydroxy-5-pentadecylphenyl) hydrogen sulfate
• SMILES (Canonical): CCCCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)O
• InChI: InChI=1S/C21H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(17-19)26-27(23,24)25/h16-18,22H,2-15H2,1H3,(H,23,24,25)
• InChI Key: RFXJKCXWJAFPEB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₅S
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.22834542 g/mol
• Topological Polar Surface Area (TPSA): 92.20 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 6.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9263	92.63%
Caco-2	-	0.5616	56.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5743	57.43%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4945	49.45%
P-glycoprotein inhibitior	-	0.5717	57.17%
P-glycoprotein substrate	-	0.8036	80.36%
CYP3A4 substrate	+	0.5211	52.11%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.7240	72.40%
CYP3A4 inhibition	-	0.9310	93.10%
CYP2C9 inhibition	-	0.8129	81.29%
CYP2C19 inhibition	-	0.7485	74.85%
CYP2D6 inhibition	-	0.8707	87.07%
CYP1A2 inhibition	-	0.7625	76.25%
CYP2C8 inhibition	+	0.4874	48.74%
CYP inhibitory promiscuity	-	0.8052	80.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6369	63.69%
Carcinogenicity (trinary)	Non-required	0.6598	65.98%
Eye corrosion	-	0.8204	82.04%
Eye irritation	+	0.6711	67.11%
Skin irritation	-	0.6254	62.54%
Skin corrosion	-	0.5144	51.44%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6836	68.36%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5452	54.52%
skin sensitisation	+	0.5076	50.76%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.5151	51.51%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6415	64.15%
Acute Oral Toxicity (c)	III	0.7436	74.36%
Estrogen receptor binding	+	0.6898	68.98%
Androgen receptor binding	+	0.5755	57.55%
Thyroid receptor binding	+	0.5410	54.10%
Glucocorticoid receptor binding	-	0.5553	55.53%
Aromatase binding	-	0.5837	58.37%
PPAR gamma	+	0.6794	67.94%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8436	84.36%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.67%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.82%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	94.50%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.97%	99.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.49%	92.68%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.40%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.27%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.42%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.41%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.79%	92.86%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.83%	85.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588839
• LOTUS: LTS0188404
• wikiData: Q104196559