Marinobactin-D1
| Internal ID | c2baafed-6717-43f6-87b2-a6dcd7a8dd63 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2R)-5-[acetyl(hydroxy)amino]-2-[[(2R)-2-[[(2S,7R,8R)-8-[[(Z)-hexadec-9-enoyl]amino]-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H75N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35(58)51-36-37(59)43(65)45-23-22-31(47-42(36)64)39(61)50-33(26-54)40(62)46-30(19-17-24-52(68)28(2)56)38(60)49-34(27-55)41(63)48-32(44(66)67)20-18-25-53(69)29(3)57/h9-10,30-34,36-37,54-55,59,68-69H,4-8,11-27H2,1-3H3,(H,45,65)(H,46,62)(H,47,64)(H,48,63)(H,49,60)(H,50,61)(H,51,58)(H,66,67)/b10-9-/t30-,31+,32+,33-,34+,36-,37-/m1/s1 |
| InChI Key | OCPXGGLXMCBXGP-OKIGRURVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H75N9O16 |
| Molecular Weight | 986.10 g/mol |
| Exact Mass | 985.53317734 g/mol |
| Topological Polar Surface Area (TPSA) | 383.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.86 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6453 | 64.53% |
| Caco-2 | - | 0.8575 | 85.75% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5406 | 54.06% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9304 | 93.04% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | + | 0.5138 | 51.38% |
| CYP2C9 inhibition | - | 0.8284 | 82.84% |
| CYP2C19 inhibition | - | 0.8055 | 80.55% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.8536 | 85.36% |
| CYP2C8 inhibition | + | 0.5384 | 53.84% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4690 | 46.90% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.7832 | 78.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5078 | 50.78% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5950 | 59.50% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6086 | 60.86% |
| Acute Oral Toxicity (c) | III | 0.6169 | 61.69% |
| Estrogen receptor binding | + | 0.7635 | 76.35% |
| Androgen receptor binding | + | 0.6518 | 65.18% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.5383 | 53.83% |
| Aromatase binding | + | 0.6261 | 62.61% |
| PPAR gamma | + | 0.7022 | 70.22% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6687 | 66.87% |
| Fish aquatic toxicity | + | 0.7726 | 77.26% |
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 | 99.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.42% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.36% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.10% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.50% | 94.66% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.39% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.29% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.17% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.22% | 93.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.83% | 95.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.26% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.84% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.69% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.51% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.22% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.23% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.03% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.83% | 88.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.73% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.12% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.45% | 95.00% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 88.79% | 98.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.38% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.33% | 99.23% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.12% | 98.24% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.10% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.48% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.84% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.46% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.25% | 97.06% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 84.09% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.06% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.88% | 91.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.77% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.10% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.96% | 97.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.74% | 97.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.59% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.36% | 98.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.26% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.22% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
| 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.
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| There are no matching plants. |
| PubChem | 139585808 |
| LOTUS | LTS0157355 |
| wikiData | Q77492190 |