Aquachelin A

Details

• Internal ID: ab3523f4-df0e-43f4-b2b2-4fc6ef22d7a2
• 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-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• InChI: InChI=1S/C44H74N10O20/c1-4-5-6-7-8-9-10-11-12-17-34(61)52-35(36(62)44(71)72)42(68)51-32(24-57)41(67)50-30(22-55)39(65)47-28(18-19-33(45)60)38(64)46-27(15-13-20-53(73)25(2)58)37(63)49-31(23-56)40(66)48-29(43(69)70)16-14-21-54(74)26(3)59/h9-10,27-32,35-36,55-57,62,73-74H,4-8,11-24H2,1-3H3,(H2,45,60)(H,46,64)(H,47,65)(H,48,66)(H,49,63)(H,50,67)(H,51,68)(H,52,61)(H,69,70)(H,71,72)/b10-9-
• InChI Key: OFEGEPPKDMZEGN-KTKRTIGZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₄N₁₀O₂₀
• Molecular Weight: 1063.10 g/mol
• Exact Mass: 1062.50808479 g/mol
• Topological Polar Surface Area (TPSA): 483.00 Ų
• XlogP: -4.80
• Atomic LogP (AlogP): -5.11
• H-Bond Acceptor: 18
• H-Bond Donor: 16
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4650	46.50%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5895	58.95%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8241	82.41%
OATP1B3 inhibitior	+	0.9306	93.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9348	93.48%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.6547	65.47%
CYP3A4 substrate	+	0.6662	66.62%
CYP2C9 substrate	-	0.5986	59.86%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.5603	56.03%
CYP2C9 inhibition	-	0.7838	78.38%
CYP2C19 inhibition	-	0.7327	73.27%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.8083	80.83%
CYP2C8 inhibition	-	0.5679	56.79%
CYP inhibitory promiscuity	-	0.9621	96.21%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.4286	42.86%
Eye corrosion	-	0.9775	97.75%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7821	78.21%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6491	64.91%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6041	60.41%
skin sensitisation	-	0.8375	83.75%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5982	59.82%
Acute Oral Toxicity (c)	III	0.6387	63.87%
Estrogen receptor binding	+	0.7528	75.28%
Androgen receptor binding	+	0.6632	66.32%
Thyroid receptor binding	+	0.5233	52.33%
Glucocorticoid receptor binding	-	0.4793	47.93%
Aromatase binding	+	0.6561	65.61%
PPAR gamma	+	0.7057	70.57%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5836	58.36%
Fish aquatic toxicity	+	0.7098	70.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	99.41%	99.17%
CHEMBL2581	P07339	Cathepsin D	99.21%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.67%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.10%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.99%	97.29%
CHEMBL236	P41143	Delta opioid receptor	94.76%	99.35%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.36%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.52%	92.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.16%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.88%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	92.84%	83.82%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	92.54%	97.34%
CHEMBL230	P35354	Cyclooxygenase-2	92.39%	89.63%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.74%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.39%	92.86%
CHEMBL3629	P68400	Casein kinase II alpha	90.19%	98.89%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.54%	96.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.12%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.99%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.93%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.72%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.11%	96.47%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.39%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.23%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.05%	92.32%
CHEMBL1781	P11387	DNA topoisomerase I	86.70%	97.00%
CHEMBL3776	Q14790	Caspase-8	86.50%	97.06%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.46%	82.69%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.44%	98.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.69%	96.90%
CHEMBL2885	P07451	Carbonic anhydrase III	85.43%	87.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.41%	93.10%
CHEMBL1255126	O15151	Protein Mdm4	85.37%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	82.82%	95.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.20%	95.71%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.03%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.66%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.46%	94.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.17%	92.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.09%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588297
• LOTUS: LTS0250377
• wikiData: Q105190904