[9-(2-Methylbutanoyl)-4-oxo-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-1,5,9-triazacyclotridec-11-yl] acetate

Details

• Internal ID: f70e33a3-5e8f-4227-bf64-a76364c07e48
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [9-(2-methylbutanoyl)-4-oxo-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-1,5,9-triazacyclotridec-11-yl] acetate
• SMILES (Canonical): CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)O
• SMILES (Isomeric): CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)O
• InChI: InChI=1S/C29H45N3O9/c1-5-17(2)28(38)32-14-6-12-31-24(34)15-23(30-13-11-22(16-32)40-19(4)33)20-7-9-21(10-8-20)41-29-27(37)26(36)25(35)18(3)39-29/h7-10,17-18,22-23,25-27,29-30,35-37H,5-6,11-16H2,1-4H3,(H,31,34)
• InChI Key: WHCQLNPOMUUSJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₅N₃O₉
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31558002 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6292	62.92%
Caco-2	-	0.8362	83.62%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5582	55.82%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9287	92.87%
BSEP inhibitior	+	0.9133	91.33%
P-glycoprotein inhibitior	+	0.6826	68.26%
P-glycoprotein substrate	+	0.6648	66.48%
CYP3A4 substrate	+	0.6743	67.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8377	83.77%
CYP3A4 inhibition	+	0.5397	53.97%
CYP2C9 inhibition	-	0.8446	84.46%
CYP2C19 inhibition	-	0.8760	87.60%
CYP2D6 inhibition	-	0.8575	85.75%
CYP1A2 inhibition	-	0.9247	92.47%
CYP2C8 inhibition	-	0.5693	56.93%
CYP inhibitory promiscuity	-	0.8989	89.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6226	62.26%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9493	94.93%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7955	79.55%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5213	52.13%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8454	84.54%
Acute Oral Toxicity (c)	III	0.6105	61.05%
Estrogen receptor binding	+	0.7471	74.71%
Androgen receptor binding	+	0.5814	58.14%
Thyroid receptor binding	-	0.5107	51.07%
Glucocorticoid receptor binding	+	0.6969	69.69%
Aromatase binding	+	0.5509	55.09%
PPAR gamma	+	0.6041	60.41%
Honey bee toxicity	-	0.8187	81.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7250	72.50%
Fish aquatic toxicity	+	0.7146	71.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.38%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.74%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.39%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.10%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.73%	83.57%
CHEMBL4208	P20618	Proteasome component C5	89.88%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.68%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	88.49%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.91%	94.80%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.79%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.64%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.41%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	83.56%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.67%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.84%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.22%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.58%	85.14%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 75080039
• LOTUS: LTS0220273
• wikiData: Q105305234