[6-[2-[4-(11-Acetyloxy-9-butanoyl-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

Details

• Internal ID: 9057b756-9b4b-4da5-8285-06f778bf27a8
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [6-[2-[4-(11-acetyloxy-9-butanoyl-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
• SMILES (Canonical): CCCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)COC(=O)CCC)O)O)O
• SMILES (Isomeric): CCCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)COC(=O)CCC)O)O)O
• InChI: InChI=1S/C38H59N3O15/c1-5-8-29(44)41-17-7-15-40-28(43)18-26(39-16-14-25(19-41)53-22(4)42)23-10-12-24(13-11-23)54-38-36(34(49)31(46)21(3)52-38)56-37-35(50)33(48)32(47)27(55-37)20-51-30(45)9-6-2/h10-13,21,25-27,31-39,46-50H,5-9,14-20H2,1-4H3,(H,40,43)
• InChI Key: AYYLAFFQDIAPDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₉N₃O₁₅
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.39461818 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.44
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5162	51.62%
Caco-2	-	0.8680	86.80%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5847	58.47%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9037	90.37%
BSEP inhibitior	+	0.9651	96.51%
P-glycoprotein inhibitior	+	0.7262	72.62%
P-glycoprotein substrate	+	0.7138	71.38%
CYP3A4 substrate	+	0.7194	71.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	+	0.6170	61.70%
CYP2C9 inhibition	-	0.8541	85.41%
CYP2C19 inhibition	-	0.8958	89.58%
CYP2D6 inhibition	-	0.8289	82.89%
CYP1A2 inhibition	-	0.9227	92.27%
CYP2C8 inhibition	+	0.6298	62.98%
CYP inhibitory promiscuity	-	0.8765	87.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6267	62.67%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9145	91.45%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7404	74.04%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8951	89.51%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.9151	91.51%
Acute Oral Toxicity (c)	III	0.6214	62.14%
Estrogen receptor binding	+	0.8479	84.79%
Androgen receptor binding	+	0.5577	55.77%
Thyroid receptor binding	-	0.5199	51.99%
Glucocorticoid receptor binding	+	0.6789	67.89%
Aromatase binding	+	0.5609	56.09%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.7403	74.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6990	69.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.91%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.63%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.16%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.37%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	90.12%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.62%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.50%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.47%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.54%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.35%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.17%	97.36%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.06%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	86.51%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.37%	100.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.83%	90.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.75%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.64%	95.83%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.02%	95.58%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.72%	93.04%
CHEMBL220	P22303	Acetylcholinesterase	82.54%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.75%	100.00%
CHEMBL5028	O14672	ADAM10	80.82%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.66%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.43%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.24%	93.00%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 75080040
• LOTUS: LTS0172296
• wikiData: Q104921518