Glidobactin C

Details

• Internal ID: 07124b82-a2f5-41a7-925d-c2031788bc9e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
• InChI: InChI=1S/C29H48N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h12-17,21-24,27,34-35H,4-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b13-12+,15-14+,17-16-/t21-,22+,23-,24-,27-/m0/s1
• InChI Key: UHXDSKADPILIPT-OHIHYABUSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₄O₆
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.35738526 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

• 108351-52-6
• (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
• 2,4-Tetradecadienamide, N-(2-hydroxy-1-(((10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)carbonyl)propyl)-, (5S-(3E,5R*,8R*(1R*(2E,4E),2S*),10R*))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7856	78.56%
Caco-2	-	0.8805	88.05%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6338	63.38%
OATP2B1 inhibitior	+	0.5704	57.04%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.8788	87.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7198	71.98%
P-glycoprotein inhibitior	+	0.6548	65.48%
P-glycoprotein substrate	+	0.8070	80.70%
CYP3A4 substrate	+	0.6661	66.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	-	0.7116	71.16%
CYP2C9 inhibition	-	0.9209	92.09%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.9194	91.94%
CYP2C8 inhibition	+	0.5377	53.77%
CYP inhibitory promiscuity	-	0.9750	97.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6428	64.28%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.7689	76.89%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5950	59.50%
skin sensitisation	-	0.8839	88.39%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5796	57.96%
Acute Oral Toxicity (c)	III	0.7154	71.54%
Estrogen receptor binding	+	0.6316	63.16%
Androgen receptor binding	+	0.6633	66.33%
Thyroid receptor binding	-	0.5476	54.76%
Glucocorticoid receptor binding	+	0.6067	60.67%
Aromatase binding	-	0.5221	52.21%
PPAR gamma	+	0.6236	62.36%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6091	60.91%
Fish aquatic toxicity	-	0.3985	39.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.19%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.97%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	94.49%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.44%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.22%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.87%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.41%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.35%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.01%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	91.73%	97.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.99%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.85%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.68%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.94%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.62%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.86%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.53%	96.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.96%	95.71%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.90%	94.55%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.16%	91.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.64%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.48%	96.90%
CHEMBL255	P29275	Adenosine A2b receptor	84.39%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.12%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.81%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.04%	96.38%
CHEMBL4208	P20618	Proteasome component C5	82.89%	90.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.24%	96.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.34%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.24%	96.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.74%	88.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.28%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.14%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439167
• LOTUS: LTS0040428
• wikiData: Q76386695