[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[(1S,2R)-2-[[6-amino-2-[(1R)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(1R)-2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(1-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Details

• Internal ID: f1981b46-1298-4434-8d76-4818ac72fd8e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[(1S,2R)-2-[[6-amino-2-[(1R)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(1R)-2-[2-[4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-(1-hydroxycyclopropyl)-2-oxoethyl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• InChI: InChI=1S/C56H84N20O21S2/c1-20-32(73-45(76-43(20)59)24(12-30(58)79)68-13-23(57)44(60)85)48(88)74-33(39(25-14-64-19-69-25)95-53-41(37(83)35(81)28(15-77)94-53)96-52-38(84)40(97-55(63)91)36(82)29(16-78)93-52)49(89)70-22(3)34(80)21(2)46(86)75-42(56(92)7-8-56)50(90)66-11-6-31-71-27(18-98-31)51-72-26(17-99-51)47(87)65-9-4-5-10-67-54(61)62/h14,17-19,21-24,28-29,33-42,52-53,68,77-78,80-84,92H,4-13,15-16,57H2,1-3H3,(H2,58,79)(H2,60,85)(H2,63,91)(H,64,69)(H,65,87)(H,66,90)(H,70,89)(H,74,88)(H,75,86)(H2,59,73,76)(H4,61,62,67)/t21-,22+,23+,24+,28-,29+,33+,34-,35-,36+,37-,38+,39+,40-,41+,42-,52+,53-/m0/s1
• InChI Key: HHZSNKZXZCTAOT-OXZUVTRJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₄N₂₀O₂₁S₂
• Molecular Weight: 1437.50 g/mol
• Exact Mass: 1436.55613212 g/mol
• Topological Polar Surface Area (TPSA): 748.00 Ų
• XlogP: -8.80
• Atomic LogP (AlogP): -8.77
• H-Bond Acceptor: 32
• H-Bond Donor: 22
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5462	54.62%
Caco-2	-	0.8600	86.00%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4622	46.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8012	80.12%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8219	82.19%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.9492	94.92%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8645	86.45%
CYP3A4 substrate	+	0.7589	75.89%
CYP2C9 substrate	-	0.5934	59.34%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	+	0.6551	65.51%
CYP2C9 inhibition	-	0.7011	70.11%
CYP2C19 inhibition	-	0.6838	68.38%
CYP2D6 inhibition	-	0.8583	85.83%
CYP1A2 inhibition	-	0.7289	72.89%
CYP2C8 inhibition	+	0.8586	85.86%
CYP inhibitory promiscuity	-	0.7998	79.98%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7127	71.27%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8144	81.44%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6054	60.54%
Acute Oral Toxicity (c)	III	0.5834	58.34%
Estrogen receptor binding	-	0.5939	59.39%
Androgen receptor binding	+	0.8346	83.46%
Thyroid receptor binding	+	0.8321	83.21%
Glucocorticoid receptor binding	+	0.8570	85.70%
Aromatase binding	+	0.8573	85.73%
PPAR gamma	+	0.7870	78.70%
Honey bee toxicity	-	0.6068	60.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7486	74.86%

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	99.78%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	99.54%	96.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.23%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	98.29%	98.05%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	97.33%	92.29%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.23%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.95%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	96.40%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.56%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	94.47%	96.90%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.29%	96.28%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.02%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	93.23%	94.73%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.01%	97.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.96%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.63%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.63%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.61%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.50%	95.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.37%	95.00%
CHEMBL4208	P20618	Proteasome component C5	91.96%	90.00%
CHEMBL220	P22303	Acetylcholinesterase	91.48%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.98%	97.09%
CHEMBL5028	O14672	ADAM10	90.86%	97.50%
CHEMBL3784	Q09472	Histone acetyltransferase p300	90.44%	93.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.86%	88.42%
CHEMBL2996	Q05655	Protein kinase C delta	89.78%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.55%	95.71%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	89.14%	88.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.01%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.16%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	87.33%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.20%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.12%	91.24%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.06%	89.34%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	86.83%	91.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.73%	94.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.24%	98.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.05%	82.86%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.92%	95.56%
CHEMBL204	P00734	Thrombin	85.87%	96.01%
CHEMBL2514	O95665	Neurotensin receptor 2	85.53%	100.00%
CHEMBL1881	P43116	Prostanoid EP2 receptor	85.47%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.14%	95.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.80%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	83.96%	97.88%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	83.76%	95.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL3776	Q14790	Caspase-8	82.97%	97.06%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.67%	95.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.16%	93.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.47%	92.86%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.26%	89.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.98%	90.08%
CHEMBL3384	Q16512	Protein kinase N1	80.90%	80.71%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.58%	95.52%
CHEMBL1628481	P35414	Apelin receptor	80.45%	97.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589108
• LOTUS: LTS0018415
• wikiData: Q105028715