ethyl (E)-7-[(1R,7R)-5-[15-(2-amino-3-sulfooxypropoxy)pentadecyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoate

Details

• Internal ID: da55a5f8-d59d-4dea-a422-8642cef62c85
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: ethyl (E)-7-[(1R,7R)-5-[15-(2-amino-3-sulfooxypropoxy)pentadecyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-7-yl]hept-2-enoate
• SMILES (Canonical): CCOC(=O)C=CCCCCC1C2C(CCC(O1)(O2)CCCCCCCCCCCCCCCOCC(COS(=O)(=O)O)N)O
• SMILES (Isomeric): CCOC(=O)/C=C/CCCC[C@@H]1[C@H]2C(CCC(O1)(O2)CCCCCCCCCCCCCCCOCC(COS(=O)(=O)O)N)O
• InChI: InChI=1S/C33H61NO10S/c1-2-41-31(36)21-17-13-12-16-20-30-32-29(35)22-24-33(43-30,44-32)23-18-14-10-8-6-4-3-5-7-9-11-15-19-25-40-26-28(34)27-42-45(37,38)39/h17,21,28-30,32,35H,2-16,18-20,22-27,34H2,1H3,(H,37,38,39)/b21-17+/t28?,29?,30-,32-,33?/m1/s1
• InChI Key: FZIDSLBFXPDAQT-SCKSNYQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₁NO₁₀S
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.40161832 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.93
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7957	79.57%
Caco-2	-	0.8403	84.03%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4452	44.52%
OATP2B1 inhibitior	-	0.5686	56.86%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8218	82.18%
P-glycoprotein inhibitior	+	0.6483	64.83%
P-glycoprotein substrate	+	0.5290	52.90%
CYP3A4 substrate	+	0.7155	71.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.9666	96.66%
CYP2C9 inhibition	-	0.8009	80.09%
CYP2C19 inhibition	-	0.7375	73.75%
CYP2D6 inhibition	-	0.8780	87.80%
CYP1A2 inhibition	-	0.7592	75.92%
CYP2C8 inhibition	+	0.5676	56.76%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5720	57.20%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.9703	97.03%
Eye irritation	-	0.9220	92.20%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.8944	89.44%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6570	65.70%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5547	55.47%
skin sensitisation	-	0.8258	82.58%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8312	83.12%
Acute Oral Toxicity (c)	III	0.5722	57.22%
Estrogen receptor binding	+	0.7736	77.36%
Androgen receptor binding	+	0.6708	67.08%
Thyroid receptor binding	-	0.5548	55.48%
Glucocorticoid receptor binding	-	0.4741	47.41%
Aromatase binding	+	0.5186	51.86%
PPAR gamma	-	0.5182	51.82%
Honey bee toxicity	-	0.7402	74.02%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.6863	68.63%

Targets

Proven Targets:

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	98.08%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.71%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.60%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.37%	94.45%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	93.61%	92.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.39%	96.95%
CHEMBL204	P00734	Thrombin	91.14%	96.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.71%	93.56%
CHEMBL236	P41143	Delta opioid receptor	90.69%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.55%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.30%	96.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.19%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.33%	97.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.81%	92.32%
CHEMBL4581	P52732	Kinesin-like protein 1	87.17%	93.18%
CHEMBL4302	P08183	P-glycoprotein 1	87.14%	92.98%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.07%	98.75%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.86%	92.38%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.67%	94.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.48%	96.28%
CHEMBL1937	Q92769	Histone deacetylase 2	86.20%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.02%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.92%	100.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.47%	86.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.65%	92.50%
CHEMBL233	P35372	Mu opioid receptor	84.39%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.36%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.79%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.22%	89.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.04%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.68%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.59%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.33%	98.95%
CHEMBL2514	O95665	Neurotensin receptor 2	81.18%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.07%	94.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.72%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.70%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.57%	97.21%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.19%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129696926
• LOTUS: LTS0264842
• wikiData: Q105004957