[6-[2-[4-(11-Acetyloxy-4-oxo-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: ec4c3bf6-ab4b-4e18-ac61-e92ef03801cc
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [6-[2-[4-(11-acetyloxy-4-oxo-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)NCCCNCC(CCN4)OC(=O)C)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)NCCCNCC(CCN4)OC(=O)C)C)O)O)O)O)O
• InChI: InChI=1S/C35H55N3O14/c1-5-18(2)33(46)47-17-25-28(42)29(43)31(45)34(51-25)52-32-30(44)27(41)19(3)48-35(32)50-22-9-7-21(8-10-22)24-15-26(40)38-13-6-12-36-16-23(11-14-37-24)49-20(4)39/h7-10,18-19,23-25,27-32,34-37,41-45H,5-6,11-17H2,1-4H3,(H,38,40)
• InChI Key: OZIWPVWCOIWUOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₅N₃O₁₄
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.36840344 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5840	58.40%
Caco-2	-	0.8723	87.23%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6596	65.96%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8458	84.58%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8787	87.87%
BSEP inhibitior	+	0.9113	91.13%
P-glycoprotein inhibitior	+	0.7031	70.31%
P-glycoprotein substrate	+	0.6323	63.23%
CYP3A4 substrate	+	0.6965	69.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8362	83.62%
CYP3A4 inhibition	+	0.5199	51.99%
CYP2C9 inhibition	-	0.8701	87.01%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.8641	86.41%
CYP1A2 inhibition	-	0.8703	87.03%
CYP2C8 inhibition	+	0.6142	61.42%
CYP inhibitory promiscuity	-	0.8643	86.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6488	64.88%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7612	76.12%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9241	92.41%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	+	0.8358	83.58%
Androgen receptor binding	+	0.5714	57.14%
Thyroid receptor binding	+	0.5229	52.29%
Glucocorticoid receptor binding	+	0.6922	69.22%
Aromatase binding	+	0.5840	58.40%
PPAR gamma	+	0.7072	70.72%
Honey bee toxicity	-	0.7398	73.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	-	0.3850	38.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	99.49%	97.09%
CHEMBL2581	P07339	Cathepsin D	99.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.87%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.46%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.36%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.76%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.33%	94.45%
CHEMBL4208	P20618	Proteasome component C5	90.94%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.42%	97.36%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.32%	90.08%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.24%	95.58%
CHEMBL1951	P21397	Monoamine oxidase A	87.44%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.80%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.82%	94.80%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.39%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.52%	93.56%
CHEMBL3524	P56524	Histone deacetylase 4	84.26%	92.97%
CHEMBL5255	O00206	Toll-like receptor 4	82.34%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.01%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.94%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.48%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.06%	92.88%
CHEMBL255	P29275	Adenosine A2b receptor	80.94%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.62%	96.00%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 75079871
• LOTUS: LTS0259005
• wikiData: Q105203855