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Pseudoalterobactin A

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 5500a7bc-de8c-4981-87ff-23300f59e482
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[[4-amino-2-[[4-amino-8-[(2,3-dihydroxy-4-sulfobenzoyl)amino]-3-hydroxyoctanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical) C1CCNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(C(C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)CC(C(CCCCNC(=O)C2=C(C(=C(C=C2)S(=O)(=O)O)O)O)N)O)CCCCN)C(C(=O)O)O
SMILES (Isomeric) C1CCNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(C(C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)CC(C(CCCCNC(=O)C2=C(C(=C(C=C2)S(=O)(=O)O)O)O)N)O)CCCCN)C(C(=O)O)O
InChI InChI=1S/C41H63N11O21S/c42-12-4-1-8-21-36(63)51-28(32(59)40(67)68)38(65)47-17-27(56)45-13-6-3-9-20(35(62)49-21)50-39(66)29(33(60)41(69)70)52-37(64)22(15-25(44)54)48-26(55)16-23(53)19(43)7-2-5-14-46-34(61)18-10-11-24(74(71,72)73)31(58)30(18)57/h10-11,19-23,28-29,32-33,53,57-60H,1-9,12-17,42-43H2,(H2,44,54)(H,45,56)(H,46,61)(H,47,65)(H,48,55)(H,49,62)(H,50,66)(H,51,63)(H,52,64)(H,67,68)(H,69,70)(H,71,72,73)
InChI Key ULYRNACUAOJJBY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H63N11O21S
Molecular Weight 1078.10 g/mol
Exact Mass 1077.39206923 g/mol
Topological Polar Surface Area (TPSA) 566.00 Ų
XlogP -10.30
Atomic LogP (AlogP) -7.94
H-Bond Acceptor 20
H-Bond Donor 19
Rotatable Bonds 25

Synonyms

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RefChem:176893
3-((4-amino-2-((4-amino-8-((2,3-dihydroxy-4-sulfobenzoyl)amino)-3-hydroxyoctanoyl)amino)-4-oxobutanoyl)amino)-4-((9-(4-aminobutyl)-6-(carboxy(hydroxy)methyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl)amino)-2-hydroxy-4-oxobutanoic acid
691850-60-9
alpha-Asparagine, N2-(4-amino-8-((2,3-dihydroxy-4-sulfobenzoyl)amino)-3-hydroxy-1-oxooctyl)asparaginyl-N-(9-(4-aminobutyl)-6-(carboxyhydroxymethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadec-12-yl)-3-hydroxy-
SCHEMBL29855349
CHEBI:210007
3-[[4-amino-2-[[4-amino-8-[(2,3-dihydroxy-4-sulobenzoyl)amino]-3-hydroxyoctanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-hydroxy-4-oxobutanoic acid

2D Structure

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2D Structure of Pseudoalterobactin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6993 69.93%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.5454 54.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5522 55.22%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.8798 87.98%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8267 82.67%
CYP3A4 inhibition - 0.9364 93.64%
CYP2C9 inhibition - 0.8041 80.41%
CYP2C19 inhibition - 0.7985 79.85%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.8507 85.07%
CYP2C8 inhibition + 0.7730 77.30%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.6492 64.92%
Carcinogenicity (trinary) Non-required 0.6244 62.44%
Eye corrosion - 0.9780 97.80%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.8945 89.45%
Ames mutagenesis - 0.5898 58.98%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5148 51.48%
skin sensitisation - 0.8449 84.49%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6952 69.52%
Acute Oral Toxicity (c) III 0.5753 57.53%
Estrogen receptor binding + 0.7434 74.34%
Androgen receptor binding + 0.7063 70.63%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.5377 53.77%
Aromatase binding + 0.6530 65.30%
PPAR gamma + 0.6979 69.79%
Honey bee toxicity - 0.7093 70.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7591 75.91%

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 100.00% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.95% 94.45%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.70% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.54% 97.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.32% 88.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.00% 93.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.67% 92.88%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.34% 96.11%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 94.81% 82.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.64% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 94.60% 93.18%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.43% 98.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.42% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.77% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 93.50% 90.20%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.21% 98.05%
CHEMBL3384 Q16512 Protein kinase N1 92.98% 80.71%
CHEMBL2514 O95665 Neurotensin receptor 2 92.16% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.56% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.14% 96.90%
CHEMBL1801 P00747 Plasminogen 90.69% 92.44%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.59% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.55% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.94% 96.38%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.77% 98.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.43% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.88% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.84% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.40% 91.03%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 87.27% 94.01%
CHEMBL226 P30542 Adenosine A1 receptor 87.10% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.11% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.06% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.83% 90.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.57% 96.00%
CHEMBL2535 P11166 Glucose transporter 85.32% 98.75%
CHEMBL3729 P22748 Carbonic anhydrase IV 85.19% 99.23%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.52% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.77% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.74% 92.94%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.35% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.45% 97.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.28% 96.67%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 82.05% 88.33%

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 11434714
LOTUS LTS0236964
wikiData Q77519402