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

Details

• Internal ID: 66e23ee9-8246-4192-917b-32e876799651
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [6-[2-[4-(11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)NCCCN(CC(CCN3)OC(=O)C)C(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)NCCCN(CC(CCN3)OC(=O)C)C(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O)O
• InChI: InChI=1S/C44H55N3O15/c1-25-35(50)38(53)40(62-43-39(54)37(52)36(51)33(61-43)24-57-42(56)29-12-7-4-8-13-29)44(58-25)60-30-16-14-27(15-17-30)32-22-34(49)46-19-9-21-47(41(55)28-10-5-3-6-11-28)23-31(18-20-45-32)59-26(2)48/h3-8,10-17,25,31-33,35-40,43-45,50-54H,9,18-24H2,1-2H3,(H,46,49)
• InChI Key: HQVBKYXRRGKMLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₅N₃O₁₅
• Molecular Weight: 865.90 g/mol
• Exact Mass: 865.36331806 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7276	72.76%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6252	62.52%
OATP2B1 inhibitior	-	0.7161	71.61%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8787	87.87%
BSEP inhibitior	+	0.9687	96.87%
P-glycoprotein inhibitior	+	0.7531	75.31%
P-glycoprotein substrate	+	0.6714	67.14%
CYP3A4 substrate	+	0.7188	71.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8359	83.59%
CYP3A4 inhibition	+	0.5639	56.39%
CYP2C9 inhibition	-	0.8600	86.00%
CYP2C19 inhibition	-	0.8620	86.20%
CYP2D6 inhibition	-	0.8312	83.12%
CYP1A2 inhibition	-	0.8874	88.74%
CYP2C8 inhibition	+	0.6807	68.07%
CYP inhibitory promiscuity	-	0.8231	82.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6458	64.58%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.8003	80.03%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7762	77.62%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.6319	63.19%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.9213	92.13%
Acute Oral Toxicity (c)	III	0.5873	58.73%
Estrogen receptor binding	+	0.7907	79.07%
Androgen receptor binding	+	0.6668	66.68%
Thyroid receptor binding	+	0.5469	54.69%
Glucocorticoid receptor binding	+	0.7075	70.75%
Aromatase binding	-	0.5083	50.83%
PPAR gamma	+	0.7401	74.01%
Honey bee toxicity	-	0.7490	74.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.3777	37.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.93%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	98.76%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.92%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.62%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.58%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.99%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.92%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.38%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.06%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	91.84%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.54%	93.04%
CHEMBL4208	P20618	Proteasome component C5	89.08%	90.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	88.46%	91.43%
CHEMBL5028	O14672	ADAM10	88.19%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.54%	83.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.41%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.18%	90.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.01%	95.83%
CHEMBL220	P22303	Acetylcholinesterase	83.90%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	83.25%	92.97%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.24%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.12%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.37%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.25%	94.80%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.16%	93.00%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 74941555
• LOTUS: LTS0154307
• wikiData: Q105032450