N-beta-acetylstreptothricin E

Details

• Internal ID: d9ba45bf-4d52-444c-b8a0-7cd9b3104dec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
• InChI: InChI=1S/C27H48N10O10/c1-12(39)33-14(5-3-7-31-17(41)8-13(29)4-2-6-28)9-18(42)34-21-22(43)23(47-26(30)45)16(11-38)46-25(21)37-27-35-19-15(40)10-32-24(44)20(19)36-27/h13-16,19-23,25,38,40,43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,41)(H,32,44)(H,33,39)(H,34,42)(H2,35,36,37)/t13-,14-,15+,16+,19+,20-,21+,22-,23-,25+/m0/s1
• InChI Key: UESKGPZDXYFMJF-IVVRDDJBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈N₁₀O₁₀
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.35548777 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -5.96
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 16

Synonyms

• CHEBI:67578
• CHEMBL1801947
• Q27136046

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5827	58.27%
Caco-2	-	0.8764	87.64%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4418	44.18%
OATP2B1 inhibitior	-	0.5751	57.51%
OATP1B1 inhibitior	+	0.8392	83.92%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5882	58.82%
P-glycoprotein inhibitior	+	0.7057	70.57%
P-glycoprotein substrate	+	0.8285	82.85%
CYP3A4 substrate	+	0.7172	71.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8183	81.83%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.8751	87.51%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.8709	87.09%
CYP2C8 inhibition	+	0.6448	64.48%
CYP inhibitory promiscuity	-	0.9677	96.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5872	58.72%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.7627	76.27%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5505	55.05%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6353	63.53%
skin sensitisation	-	0.8222	82.22%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5372	53.72%
Acute Oral Toxicity (c)	III	0.5349	53.49%
Estrogen receptor binding	+	0.7787	77.87%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.5190	51.90%
Glucocorticoid receptor binding	+	0.5751	57.51%
Aromatase binding	+	0.6831	68.31%
PPAR gamma	+	0.6549	65.49%
Honey bee toxicity	-	0.6940	69.40%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6985	69.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.79%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.37%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.42%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	95.90%	97.79%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.61%	90.08%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.48%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.45%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.48%	89.34%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.43%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.38%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.37%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.82%	96.28%
CHEMBL2514	O95665	Neurotensin receptor 2	88.60%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.13%	89.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.11%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.06%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.06%	93.10%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.87%	85.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.79%	94.33%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.63%	97.03%
CHEMBL340	P08684	Cytochrome P450 3A4	85.54%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.08%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.87%	92.32%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.41%	82.86%
CHEMBL255	P29275	Adenosine A2b receptor	83.32%	98.59%
CHEMBL4581	P52732	Kinesin-like protein 1	83.20%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.58%	95.89%
CHEMBL3776	Q14790	Caspase-8	81.15%	97.06%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.87%	88.56%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.48%	96.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.34%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56680015
• LOTUS: LTS0166996
• wikiData: Q27136046