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Pyoverdin Pa 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 c25aa8be-2ee9-4ce0-a415-291e3bdf503e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 4-[[1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,58,73-74,77-79,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)
InChI Key NYBSHYBITMVDLL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H83N17O22
Molecular Weight 1334.30 g/mol
Exact Mass 1333.58985734 g/mol
Topological Polar Surface Area (TPSA) 607.00 Ų
XlogP -7.20
Atomic LogP (AlogP) -7.95
H-Bond Acceptor 24
H-Bond Donor 21
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pyoverdin Pa A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7311 73.11%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4330 43.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9403 94.03%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8685 86.85%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate - 0.8003 80.03%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.6420 64.20%
CYP2C9 inhibition - 0.8205 82.05%
CYP2C19 inhibition - 0.8014 80.14%
CYP2D6 inhibition - 0.8695 86.95%
CYP1A2 inhibition - 0.7591 75.91%
CYP2C8 inhibition + 0.8122 81.22%
CYP inhibitory promiscuity - 0.9289 92.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5243 52.43%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6837 68.37%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5725 57.25%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6123 61.23%
Acute Oral Toxicity (c) III 0.5814 58.14%
Estrogen receptor binding + 0.5653 56.53%
Androgen receptor binding + 0.7120 71.20%
Thyroid receptor binding + 0.7054 70.54%
Glucocorticoid receptor binding + 0.7683 76.83%
Aromatase binding + 0.7689 76.89%
PPAR gamma + 0.7528 75.28%
Honey bee toxicity - 0.6624 66.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.6197 61.97%

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
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 99.79% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.39% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.72% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 97.52% 95.38%
CHEMBL236 P41143 Delta opioid receptor 97.36% 99.35%
CHEMBL204 P00734 Thrombin 97.04% 96.01%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.68% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.65% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 96.14% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.39% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.38% 88.42%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 93.99% 96.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.17% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.01% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.96% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.95% 89.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.93% 98.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.63% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.05% 97.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.98% 99.15%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.59% 96.47%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.34% 97.23%
CHEMBL3468 P55210 Caspase-7 90.32% 95.68%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.32% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.81% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.09% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.64% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.63% 91.03%
CHEMBL1255126 O15151 Protein Mdm4 88.51% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 88.05% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.28% 96.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.94% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.34% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.46% 95.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.32% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.30% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 85.12% 94.75%
CHEMBL3384 Q16512 Protein kinase N1 85.11% 80.71%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 84.88% 95.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.32% 89.50%
CHEMBL4801 P29466 Caspase-1 84.20% 96.85%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.16% 90.08%
CHEMBL5028 O14672 ADAM10 83.66% 97.50%
CHEMBL3776 Q14790 Caspase-8 83.13% 97.06%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.66% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.53% 94.66%
CHEMBL226 P30542 Adenosine A1 receptor 82.35% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.32% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.04% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.35% 95.71%
CHEMBL2535 P11166 Glucose transporter 80.68% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.13% 97.33%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 80.04% 97.98%

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 74089747
LOTUS LTS0265339
wikiData Q105187440