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

Details

• Internal ID: 8d061f18-0c23-416a-9c99-25272c87b342
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [6-[2-[4-(11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)NCCCN(CC(CCN4)OC(=O)C)C(=O)CC)C)O)O)O)O)O
• SMILES (Isomeric): CCC(C)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)NCCCN(CC(CCN4)OC(=O)C)C(=O)CC)C)O)O)O)O)O
• InChI: InChI=1S/C38H59N3O15/c1-6-20(3)36(50)51-19-27-31(46)32(47)34(49)37(55-27)56-35-33(48)30(45)21(4)52-38(35)54-24-11-9-23(10-12-24)26-17-28(43)40-14-8-16-41(29(44)7-2)18-25(13-15-39-26)53-22(5)42/h9-12,20-21,25-27,30-35,37-39,45-49H,6-8,13-19H2,1-5H3,(H,40,43)
• InChI Key: HPTAIZCGFPPBIX-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: -0.80
• Atomic LogP (AlogP): -0.58
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 11

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	-	0.8682	86.82%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5847	58.47%
OATP2B1 inhibitior	-	0.7245	72.45%
OATP1B1 inhibitior	+	0.8518	85.18%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9037	90.37%
BSEP inhibitior	+	0.9593	95.93%
P-glycoprotein inhibitior	+	0.7364	73.64%
P-glycoprotein substrate	+	0.7110	71.10%
CYP3A4 substrate	+	0.7139	71.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8377	83.77%
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	+	0.6284	62.84%
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	-	0.9155	91.55%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7649	76.49%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8951	89.51%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.9574	95.74%
Acute Oral Toxicity (c)	III	0.6214	62.14%
Estrogen receptor binding	+	0.8496	84.96%
Androgen receptor binding	+	0.6184	61.84%
Thyroid receptor binding	-	0.4946	49.46%
Glucocorticoid receptor binding	+	0.7241	72.41%
Aromatase binding	+	0.5328	53.28%
PPAR gamma	+	0.7684	76.84%
Honey bee toxicity	-	0.7321	73.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6250	62.50%
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	99.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.39%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.42%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.71%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.99%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.15%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.53%	95.93%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.73%	96.31%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.24%	83.57%
CHEMBL1951	P21397	Monoamine oxidase A	90.22%	91.49%
CHEMBL4208	P20618	Proteasome component C5	89.59%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.56%	94.80%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.42%	95.58%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.74%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	88.60%	98.59%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.59%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.53%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.05%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.43%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.06%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.10%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.35%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.31%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.29%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.57%	90.71%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.46%	97.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.37%	96.61%
CHEMBL5028	O14672	ADAM10	80.33%	97.50%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 75080129
• LOTUS: LTS0108573
• wikiData: Q105031882