[2-Acetyloxy-3-[10,13-di(butan-2-yl)-14-hydroxy-12-methoxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-4,5-dihydroxy-6-(4-hydroxycyclohexyl)cyclohexyl] acetate

Details

• Internal ID: e545c92a-3f3f-478e-afe6-dbdb0d16b4a7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [2-acetyloxy-3-[10,13-di(butan-2-yl)-14-hydroxy-12-methoxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-4,5-dihydroxy-6-(4-hydroxycyclohexyl)cyclohexyl] acetate
• SMILES (Canonical): CCC(C)C1=C([N+]2(C(C(=O)N1OC)(OC3CC(CCC3O2)C4C(C(C(C(C4OC(=O)C)OC(=O)C)C5CCC(CC5)O)O)O)C(C)CC)[O-])O
• SMILES (Isomeric): CCC(C)C1=C([N+]2(C(C(=O)N1OC)(OC3CC(CCC3O2)C4C(C(C(C(C4OC(=O)C)OC(=O)C)C5CCC(CC5)O)O)O)C(C)CC)[O-])O
• InChI: InChI=1S/C35H56N2O13/c1-8-17(3)28-33(43)37(45)35(18(4)9-2,34(44)36(28)46-7)49-25-16-22(12-15-24(25)50-37)27-30(42)29(41)26(21-10-13-23(40)14-11-21)31(47-19(5)38)32(27)48-20(6)39/h17-18,21-27,29-32,40-43H,8-16H2,1-7H3
• InChI Key: ZLXTVFKYIMMNDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆N₂O₁₃
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.37823985 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 13
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5933	59.33%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.4759	47.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8380	83.80%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8952	89.52%
BSEP inhibitior	-	0.4594	45.94%
P-glycoprotein inhibitior	+	0.7292	72.92%
P-glycoprotein substrate	+	0.6417	64.17%
CYP3A4 substrate	+	0.7047	70.47%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	+	0.6319	63.19%
CYP2C9 inhibition	-	0.6892	68.92%
CYP2C19 inhibition	-	0.6419	64.19%
CYP2D6 inhibition	-	0.8569	85.69%
CYP1A2 inhibition	-	0.7405	74.05%
CYP2C8 inhibition	+	0.6333	63.33%
CYP inhibitory promiscuity	-	0.7712	77.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4500	45.00%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.7569	75.69%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5115	51.15%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5038	50.38%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7678	76.78%
Nephrotoxicity	+	0.5772	57.72%
Acute Oral Toxicity (c)	III	0.5863	58.63%
Estrogen receptor binding	+	0.7525	75.25%
Androgen receptor binding	+	0.7124	71.24%
Thyroid receptor binding	-	0.5729	57.29%
Glucocorticoid receptor binding	+	0.7208	72.08%
Aromatase binding	+	0.6592	65.92%
PPAR gamma	+	0.7132	71.32%
Honey bee toxicity	-	0.6713	67.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9139	91.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.91%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.77%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.93%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.56%	97.28%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.53%	97.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.88%	95.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.60%	94.66%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.27%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.65%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.67%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.66%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.27%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.73%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	86.70%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.55%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.85%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.93%	91.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.74%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.52%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.25%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.25%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.71%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.91%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.42%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.09%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195705
• LOTUS: LTS0100131
• wikiData: Q104202529