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Aquachelin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 10399243-8768-40a6-b4d3-91bc78053781
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-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H76N10O20/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/h27-32,35-36,55-57,62,73-74H,4-24H2,1-3H3,(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)
InChI Key WOJFGQUZCNCVME-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76N10O20
Molecular Weight 1065.10 g/mol
Exact Mass 1064.52373485 g/mol
Topological Polar Surface Area (TPSA) 483.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -4.89
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 40

Synonyms

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5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-amino-2-[[2-[[2-[[3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]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-hydroxydodecylidene)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-hydroxydodecylidene)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-2-(dodecanoylamino)-3-hydroxypropanoyl)amino)-3-hydroxypropanoyl)amino)-3-hydroxypropanoyl)amino)-5-oxopentanoyl)amino)pentanoyl)amino)-3-hydroxypropanoyl)amino)pentanoic acid
RefChem:113593
SCHEMBL29773761
CHEBI:202382

2D Structure

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2D Structure of Aquachelin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5370 53.70%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5287 52.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8921 89.21%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9134 91.34%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.6823 68.23%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8558 85.58%
CYP3A4 inhibition - 0.6466 64.66%
CYP2C9 inhibition - 0.7959 79.59%
CYP2C19 inhibition - 0.7388 73.88%
CYP2D6 inhibition - 0.8723 87.23%
CYP1A2 inhibition - 0.8246 82.46%
CYP2C8 inhibition - 0.6868 68.68%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.4438 44.38%
Eye corrosion - 0.9778 97.78%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3805 38.05%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5691 56.91%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5425 54.25%
Acute Oral Toxicity (c) III 0.6531 65.31%
Estrogen receptor binding + 0.7459 74.59%
Androgen receptor binding + 0.6639 66.39%
Thyroid receptor binding + 0.5344 53.44%
Glucocorticoid receptor binding - 0.4654 46.54%
Aromatase binding + 0.6629 66.29%
PPAR gamma + 0.6901 69.01%
Honey bee toxicity - 0.9053 90.53%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4608 46.08%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584536
LOTUS LTS0201442
wikiData Q77371000