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Ornibactin C8

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 c0fcd51c-4fe3-4501-a1f8-074c23aa60bc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 4-[[1-[[1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-amino-5-[hydroxy(3-hydroxyoctanoyl)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H56N8O13/c1-2-3-4-9-19(41)16-23(42)38(51)15-7-10-20(32)26(44)36-24(25(43)30(48)49)29(47)35-22(17-39)28(46)34-21(11-8-14-37(50)18-40)27(45)33-13-6-5-12-31/h18-22,24-25,39,41,43,50-51H,2-17,31-32H2,1H3,(H,33,45)(H,34,46)(H,35,47)(H,36,44)(H,48,49)
InChI Key NJIOFEXYZOVVKA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H56N8O13
Molecular Weight 736.80 g/mol
Exact Mass 736.39668387 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP -6.30
Atomic LogP (AlogP) -3.98
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ornibactin C8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5804 58.04%
Caco-2 - 0.8735 87.35%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4842 48.42%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6987 69.87%
P-glycoprotein inhibitior + 0.7158 71.58%
P-glycoprotein substrate + 0.7973 79.73%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 0.6126 61.26%
CYP2D6 substrate - 0.8205 82.05%
CYP3A4 inhibition - 0.8204 82.04%
CYP2C9 inhibition - 0.7992 79.92%
CYP2C19 inhibition - 0.7439 74.39%
CYP2D6 inhibition - 0.8735 87.35%
CYP1A2 inhibition - 0.8050 80.50%
CYP2C8 inhibition + 0.5300 53.00%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.4525 45.25%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.7897 78.97%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5758 57.58%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6305 63.05%
skin sensitisation - 0.8472 84.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6965 69.65%
Acute Oral Toxicity (c) III 0.6506 65.06%
Estrogen receptor binding + 0.7745 77.45%
Androgen receptor binding + 0.6337 63.37%
Thyroid receptor binding - 0.4935 49.35%
Glucocorticoid receptor binding + 0.5444 54.44%
Aromatase binding + 0.6184 61.84%
PPAR gamma + 0.6500 65.00%
Honey bee toxicity - 0.8369 83.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5952 59.52%
Fish aquatic toxicity - 0.4832 48.32%

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 99.48% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.95% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.45% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 97.26% 97.21%
CHEMBL236 P41143 Delta opioid receptor 97.24% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 96.79% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.04% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.03% 97.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.16% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.05% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.38% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.45% 92.86%
CHEMBL3776 Q14790 Caspase-8 92.41% 97.06%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.37% 100.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 92.28% 96.28%
CHEMBL237 P41145 Kappa opioid receptor 91.40% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 90.79% 91.19%
CHEMBL4801 P29466 Caspase-1 90.78% 96.85%
CHEMBL4040 P28482 MAP kinase ERK2 90.77% 83.82%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.68% 96.90%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 89.66% 98.94%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.81% 86.67%
CHEMBL1255126 O15151 Protein Mdm4 88.81% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.61% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.25% 92.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.50% 98.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.36% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.30% 92.32%
CHEMBL3629 P68400 Casein kinase II alpha 86.76% 98.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.97% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.43% 93.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.01% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.01% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.77% 90.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.77% 96.37%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.74% 96.47%
CHEMBL3836 P53667 LIM domain kinase 1 84.55% 90.05%
CHEMBL233 P35372 Mu opioid receptor 84.51% 97.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.40% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.09% 93.00%
CHEMBL3018 Q9Y5Y6 Matriptase 83.83% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.66% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.74% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.44% 89.50%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 82.29% 97.34%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.21% 98.75%
CHEMBL3176 O43603 Galanin receptor 2 81.94% 98.89%
CHEMBL2885 P07451 Carbonic anhydrase III 81.85% 87.45%
CHEMBL4581 P52732 Kinesin-like protein 1 81.83% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.80% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.48% 91.11%
CHEMBL1968 P07099 Epoxide hydrolase 1 80.33% 98.57%
CHEMBL5028 O14672 ADAM10 80.30% 97.50%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 80.03% 93.56%

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 133053443
LOTUS LTS0183616
wikiData Q77562412