Aquachelin D

Details

• Internal ID: b48587cc-4b43-48e6-a19e-3994c0b62a79
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-amino-2-[[2-[[2-[[3-carboxy-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)O
• InChI: InChI=1S/C46H80N10O20/c1-4-5-6-7-8-9-10-11-12-13-14-19-36(63)54-37(38(64)46(73)74)44(70)53-34(26-59)43(69)52-32(24-57)41(67)49-30(20-21-35(47)62)40(66)48-29(17-15-22-55(75)27(2)60)39(65)51-33(25-58)42(68)50-31(45(71)72)18-16-23-56(76)28(3)61/h29-34,37-38,57-59,64,75-76H,4-26H2,1-3H3,(H2,47,62)(H,48,66)(H,49,67)(H,50,68)(H,51,65)(H,52,69)(H,53,70)(H,54,63)(H,71,72)(H,73,74)
• InChI Key: INQPEYPPNRJHHH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀N₁₀O₂₀
• Molecular Weight: 1093.20 g/mol
• Exact Mass: 1092.55503498 g/mol
• Topological Polar Surface Area (TPSA): 483.00 Ų
• XlogP: -2.80

Synonyms

• 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-amino-2-[[2-[[2-[[3-carboxy-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• 2-((2-((2-((2-((2-((2-((3-carboxy-1,3-dihydroxy-2-((1-hydroxytetradecylidene)amino)propylidene)amino)-1,3-dihydroxypropylidene)amino)-1,3-dihydroxypropylidene)amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino)-1-hydroxy-5-(N-hydroxyacetamido)pentylidene)amino)-1,3-dihydroxypropylidene)amino)-5-(N-hydroxyacetamido)pentanoate
• 2-[(2-{[2-({2-[(2-{[2-({3-carboxy-1,3-dihydroxy-2-[(1-hydroxytetradecylidene)amino]propylidene}amino)-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)-1-hydroxy-5-(N-hydroxyacetamido)pentylidene]amino}-1,3-dihydroxypropylidene)amino]-5-(N-hydroxyacetamido)pentanoate
• 5-(acetyl(hydroxy)amino)-2-((2-((5-(acetyl(hydroxy)amino)-2-((5-amino-2-((2-((2-((3-carboxy-3-hydroxy-2-(tetradecanoylamino)propanoyl)amino)-3-hydroxypropanoyl)amino)-3-hydroxypropanoyl)amino)-5-oxopentanoyl)amino)pentanoyl)amino)-3-hydroxypropanoyl)amino)pentanoic acid
• RefChem:113595
• SCHEMBL29773766
• CHEBI:198989

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.33%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.89%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	97.23%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.77%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.69%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.29%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	92.85%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.82%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.68%	93.00%
CHEMBL3629	P68400	Casein kinase II alpha	91.08%	98.89%
CHEMBL236	P41143	Delta opioid receptor	90.47%	99.35%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.31%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.00%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	89.78%	89.63%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.24%	82.69%
CHEMBL3776	Q14790	Caspase-8	88.77%	97.06%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.53%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.52%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.45%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.10%	91.19%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.50%	92.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.42%	96.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	87.14%	98.94%
CHEMBL2885	P07451	Carbonic anhydrase III	86.98%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.97%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.19%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.05%	93.10%
CHEMBL259	P32245	Melanocortin receptor 4	85.05%	95.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.71%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.14%	94.45%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.10%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	83.45%	97.43%
CHEMBL1255126	O15151	Protein Mdm4	83.42%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.37%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.52%	97.23%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.13%	92.32%
CHEMBL3837	P07711	Cathepsin L	82.09%	96.61%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	81.99%	97.34%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.99%	98.05%
CHEMBL3018	Q9Y5Y6	Matriptase	81.46%	98.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.75%	96.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21775724
• LOTUS: LTS0059004
• wikiData: Q75064013