[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(3R,4S,5S)-6-[[(2S)-1-[2-[(4R)-4-[4-[(3-amino-3-iminopropyl)carbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Details

• Internal ID: 14f37b3c-225e-471d-af56-571c4dc6c947
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(3R,4S,5S)-6-[[(2S)-1-[2-[(4R)-4-[4-[(3-amino-3-iminopropyl)carbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• InChI: InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38+,39-,40-,41-,42+,52+,53+/m0/s1
• InChI Key: UJKRUPHWCPAJIL-USTHAOHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₅N₁₉O₂₁S₂
• Molecular Weight: 1412.50 g/mol
• Exact Mass: 1411.56088314 g/mol
• Topological Polar Surface Area (TPSA): 730.00 Ų
• XlogP: -10.50
• Atomic LogP (AlogP): -7.95
• H-Bond Acceptor: 32
• H-Bond Donor: 22
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5911	59.11%
Caco-2	-	0.8600	86.00%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4821	48.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8025	80.25%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9019	90.19%
OCT2 inhibitior	-	0.8561	85.61%
BSEP inhibitior	+	0.9396	93.96%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8670	86.70%
CYP3A4 substrate	+	0.7602	76.02%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	+	0.6143	61.43%
CYP2C9 inhibition	-	0.7190	71.90%
CYP2C19 inhibition	-	0.6765	67.65%
CYP2D6 inhibition	-	0.8576	85.76%
CYP1A2 inhibition	-	0.7780	77.80%
CYP2C8 inhibition	+	0.8672	86.72%
CYP inhibitory promiscuity	-	0.8194	81.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5569	55.69%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7648	76.48%
Skin corrosion	-	0.9188	91.88%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7020	70.20%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6947	69.47%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7306	73.06%
Acute Oral Toxicity (c)	III	0.5806	58.06%
Estrogen receptor binding	-	0.6011	60.11%
Androgen receptor binding	+	0.7849	78.49%
Thyroid receptor binding	+	0.8335	83.35%
Glucocorticoid receptor binding	+	0.8560	85.60%
Aromatase binding	+	0.8457	84.57%
PPAR gamma	+	0.8075	80.75%
Honey bee toxicity	-	0.5982	59.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9043	90.43%

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	99.45%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	99.32%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	99.23%	97.36%
CHEMBL2094135	Q96BI3	Gamma-secretase	99.11%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	97.55%	94.73%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	97.40%	92.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.34%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.85%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.63%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.43%	97.25%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	96.37%	92.68%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.33%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.29%	99.23%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	95.08%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	94.68%	97.79%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.95%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	93.71%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.43%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.15%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.05%	89.34%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.52%	96.28%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.84%	97.53%
CHEMBL5028	O14672	ADAM10	91.28%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL1628481	P35414	Apelin receptor	89.82%	97.89%
CHEMBL3778	Q9NWZ3	Interleukin-1 receptor-associated kinase 4	88.75%	97.29%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.61%	94.00%
CHEMBL1881	P43116	Prostanoid EP2 receptor	88.55%	93.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.83%	85.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.45%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.96%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.00%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.94%	90.71%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.57%	82.86%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.48%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.31%	95.89%
CHEMBL3776	Q14790	Caspase-8	83.98%	97.06%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.36%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.06%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.00%	95.89%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	82.51%	88.33%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	82.18%	97.03%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.12%	95.69%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.92%	98.57%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.77%	89.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.55%	90.08%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.06%	95.50%
CHEMBL2039	P27338	Monoamine oxidase B	80.80%	92.51%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.63%	97.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.26%	100.00%
CHEMBL3784	Q09472	Histone acetyltransferase p300	80.06%	93.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162931616
• LOTUS: LTS0146147
• wikiData: Q105274006