2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid

Details

• Internal ID: d097323d-1243-437d-881f-7b380ae68bec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 2-[[3-[[3-acetamido-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-(2-amino-1-hydroxyethyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid
• InChI: InChI=1S/C33H62N12O12/c1-16(46)41-19(7-4-10-40-23(49)12-18(37)6-3-9-39-22(48)11-17(36)5-2-8-34)13-24(50)42-27-29(52)28(51)21(15-56-32(38)55)57-30(27)45-33-43-25(20(47)14-35)26(44-33)31(53)54/h17-21,25-30,47,51-52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,48)(H,40,49)(H,41,46)(H,42,50)(H,53,54)(H2,43,44,45)
• InChI Key: IRQLHLODRZDTDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₂N₁₂O₁₂
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.46101546 g/mol
• Topological Polar Surface Area (TPSA): 416.00 Ų
• XlogP: -10.30
• Atomic LogP (AlogP): -6.44
• H-Bond Acceptor: 18
• H-Bond Donor: 15
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7768	77.68%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5219	52.19%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8410	84.10%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7026	70.26%
P-glycoprotein inhibitior	+	0.7361	73.61%
P-glycoprotein substrate	+	0.7744	77.44%
CYP3A4 substrate	+	0.7066	70.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8291	82.91%
CYP3A4 inhibition	-	0.9769	97.69%
CYP2C9 inhibition	-	0.9175	91.75%
CYP2C19 inhibition	-	0.9107	91.07%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.8872	88.72%
CYP2C8 inhibition	+	0.6348	63.48%
CYP inhibitory promiscuity	-	0.9873	98.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.6064	60.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3896	38.96%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6924	69.24%
skin sensitisation	-	0.8165	81.65%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.5513	55.13%
Estrogen receptor binding	+	0.7839	78.39%
Androgen receptor binding	+	0.6458	64.58%
Thyroid receptor binding	+	0.5219	52.19%
Glucocorticoid receptor binding	+	0.6156	61.56%
Aromatase binding	+	0.6928	69.28%
PPAR gamma	+	0.7094	70.94%
Honey bee toxicity	-	0.7367	73.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8384	83.84%

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	99.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.24%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.15%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.83%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.85%	94.45%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.93%	96.28%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.43%	98.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.14%	96.90%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.17%	85.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.51%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.46%	89.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.33%	82.86%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.38%	98.33%
CHEMBL3776	Q14790	Caspase-8	86.57%	97.06%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.70%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.70%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.57%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.17%	95.89%
CHEMBL5028	O14672	ADAM10	83.89%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.89%	93.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.85%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.57%	94.33%
CHEMBL1255126	O15151	Protein Mdm4	82.50%	90.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.90%	92.29%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.68%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.60%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.40%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	80.32%	90.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.26%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77914395
• LOTUS: LTS0247169
• wikiData: Q104169051