Marinobactin A
| Internal ID | 4de3a96b-735b-4878-a8bf-9e23372e5125 |
| 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-[[2-[[8-(dodecanoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)NC1C(C(=O)NCCC(NC1=O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)NC1C(C(=O)NCCC(NC1=O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)O)O |
| InChI | InChI=1S/C40H69N9O16/c1-4-5-6-7-8-9-10-11-12-17-31(54)47-32-33(55)39(61)41-19-18-27(43-38(32)60)35(57)46-29(22-50)36(58)42-26(15-13-20-48(64)24(2)52)34(56)45-30(23-51)37(59)44-28(40(62)63)16-14-21-49(65)25(3)53/h26-30,32-33,50-51,55,64-65H,4-23H2,1-3H3,(H,41,61)(H,42,58)(H,43,60)(H,44,59)(H,45,56)(H,46,57)(H,47,54)(H,62,63) |
| InChI Key | CTWDNRFAUYCIDX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H69N9O16 |
| Molecular Weight | 932.00 g/mol |
| Exact Mass | 931.48622715 g/mol |
| Topological Polar Surface Area (TPSA) | 383.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -3.20 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5520 | 55.20% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5157 | 51.57% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein substrate | + | 0.7854 | 78.54% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.5770 | 57.70% |
| CYP2C9 inhibition | - | 0.8390 | 83.90% |
| CYP2C19 inhibition | - | 0.8150 | 81.50% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.8674 | 86.74% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4907 | 49.07% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4551 | 45.51% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5325 | 53.25% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5321 | 53.21% |
| Acute Oral Toxicity (c) | III | 0.6178 | 61.78% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.6441 | 64.41% |
| Thyroid receptor binding | + | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | - | 0.4679 | 46.79% |
| Aromatase binding | + | 0.6206 | 62.06% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6152 | 61.52% |
| Fish aquatic toxicity | - | 0.3744 | 37.44% |
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 | 99.66% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.55% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.90% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.34% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.68% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.88% | 93.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.56% | 98.59% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.38% | 95.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.82% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.35% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.05% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.79% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.61% | 91.81% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.33% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.64% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.50% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.48% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.29% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.11% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.89% | 98.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.78% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.23% | 83.82% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 87.95% | 98.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.77% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.11% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.82% | 98.10% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.78% | 97.06% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.67% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.02% | 82.69% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 84.90% | 95.93% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.14% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.95% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.62% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.07% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.79% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.45% | 97.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.06% | 97.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.98% | 96.90% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.79% | 98.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.34% | 91.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.29% | 95.93% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.74% | 96.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.51% | 96.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586024 |
| LOTUS | LTS0158359 |
| wikiData | Q77497121 |