Panosialin C

Details

• Internal ID: d5fbc64c-6569-4453-ab20-45170f6ce2c3
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
• IUPAC Name: [3-(14-methylpentadecyl)-5-sulfooxyphenyl] hydrogen sulfate
• SMILES (Canonical): CC(C)CCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)OS(=O)(=O)O
• SMILES (Isomeric): CC(C)CCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C22H38O8S2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-21(29-31(23,24)25)18-22(17-20)30-32(26,27)28/h16-19H,3-15H2,1-2H3,(H,23,24,25)(H,26,27,28)
• InChI Key: UXYUMXXZKYABDN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₈S₂
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.20081051 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 5.93
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 18

Synonyms

• SCHEMBL11178332

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9369	93.69%
Caco-2	-	0.6464	64.64%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6404	64.04%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6665	66.65%
P-glycoprotein inhibitior	+	0.6449	64.49%
P-glycoprotein substrate	-	0.7758	77.58%
CYP3A4 substrate	+	0.5093	50.93%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7443	74.43%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.8240	82.40%
CYP2C19 inhibition	-	0.7472	74.72%
CYP2D6 inhibition	-	0.8908	89.08%
CYP1A2 inhibition	-	0.7870	78.70%
CYP2C8 inhibition	-	0.9284	92.84%
CYP inhibitory promiscuity	-	0.8749	87.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7061	70.61%
Carcinogenicity (trinary)	Non-required	0.6801	68.01%
Eye corrosion	-	0.8144	81.44%
Eye irritation	-	0.6962	69.62%
Skin irritation	-	0.6907	69.07%
Skin corrosion	-	0.5680	56.80%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6983	69.83%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	+	0.5133	51.33%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6169	61.69%
Acute Oral Toxicity (c)	III	0.7448	74.48%
Estrogen receptor binding	+	0.6370	63.70%
Androgen receptor binding	-	0.5175	51.75%
Thyroid receptor binding	-	0.5877	58.77%
Glucocorticoid receptor binding	-	0.6299	62.99%
Aromatase binding	-	0.6032	60.32%
PPAR gamma	+	0.6333	63.33%
Honey bee toxicity	-	0.9121	91.21%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5187	51.87%
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	97.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.75%	85.31%
CHEMBL3401	O75469	Pregnane X receptor	94.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.53%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	87.53%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.48%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.47%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.45%	97.29%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.47%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.07%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20507718
• LOTUS: LTS0236221
• wikiData: Q77506771