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Delftibactin 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 03b2e3f8-504a-4088-b6ad-fcd5583b1101
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[(4-amino-3-hydroxy-2-methylpentanoyl)amino]-4-[[1-[[2-[[(Z)-1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H68N14O18/c1-5-21(46-26(58)15-45-36(66)27(20(4)57)51-37(67)28(30(60)39(69)70)52-31(61)18(2)29(59)19(3)41)32(62)47-23(10-7-13-53(71)17-56)34(64)50-25(16-55)35(65)48-22(9-6-12-44-40(42)43)33(63)49-24-11-8-14-54(72)38(24)68/h5,17-20,22-25,27-30,55,57,59-60,71-72H,6-16,41H2,1-4H3,(H,45,66)(H,46,58)(H,47,62)(H,48,65)(H,49,63)(H,50,64)(H,51,67)(H,52,61)(H,69,70)(H4,42,43,44)/b21-5-
InChI Key GCNNBBXYZHJYOR-SQFVCTCFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68N14O18
Molecular Weight 1033.10 g/mol
Exact Mass 1032.48360138 g/mol
Topological Polar Surface Area (TPSA) 523.00 Ų
XlogP -10.40
Atomic LogP (AlogP) -9.11
H-Bond Acceptor 19
H-Bond Donor 18
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Delftibactin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6679 66.79%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6988 69.88%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9019 90.19%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8365 83.65%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8361 83.61%
CYP3A4 inhibition - 0.8370 83.70%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.7746 77.46%
CYP2D6 inhibition - 0.8881 88.81%
CYP1A2 inhibition - 0.7965 79.65%
CYP2C8 inhibition + 0.6939 69.39%
CYP inhibitory promiscuity - 0.9851 98.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4558 45.58%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.7508 75.08%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4290 42.90%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6409 64.09%
skin sensitisation - 0.8207 82.07%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6976 69.76%
Acute Oral Toxicity (c) III 0.5547 55.47%
Estrogen receptor binding + 0.7252 72.52%
Androgen receptor binding + 0.6639 66.39%
Thyroid receptor binding + 0.5644 56.44%
Glucocorticoid receptor binding + 0.5876 58.76%
Aromatase binding + 0.6871 68.71%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7466 74.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.7830 78.30%

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 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.45% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.83% 96.61%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.49% 93.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.54% 98.05%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.35% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.18% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.72% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 95.46% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.44% 93.00%
CHEMBL236 P41143 Delta opioid receptor 95.34% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.00% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.93% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.84% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.44% 95.00%
CHEMBL4040 P28482 MAP kinase ERK2 93.39% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.89% 99.17%
CHEMBL204 P00734 Thrombin 92.55% 96.01%
CHEMBL259 P32245 Melanocortin receptor 4 92.17% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.61% 93.56%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.10% 96.67%
CHEMBL221 P23219 Cyclooxygenase-1 90.83% 90.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.19% 88.42%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.83% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.79% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.96% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 88.62% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.86% 91.19%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 87.85% 95.36%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.73% 96.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.92% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.52% 96.90%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.08% 96.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.73% 96.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.69% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.33% 97.29%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.17% 96.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.15% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.91% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.50% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.37% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.02% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 82.91% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.44% 92.88%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.39% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.34% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 82.33% 98.10%
CHEMBL5028 O14672 ADAM10 82.05% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.00% 97.50%
CHEMBL1873 P00750 Tissue-type plasminogen activator 81.21% 93.33%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.85% 92.12%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.72% 96.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.00% 82.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 70680458
LOTUS LTS0207047
wikiData Q105006364