Maridomycin I
| Internal ID | 32eaf5b2-50b9-47fb-a671-dc8423908a96 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [6-[4-(dimethylamino)-5-hydroxy-6-[[(14E)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7-propanoyloxy-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H71NO16/c1-12-32(47)57-31-20-34(49)53-24(5)19-30-29(56-30)14-13-28(46)23(4)18-27(15-16-45)39(40(31)52-11)60-42-37(50)36(44(9)10)38(25(6)55-42)59-35-21-43(8,51)41(26(7)54-35)58-33(48)17-22(2)3/h13-14,16,22-31,35-42,46,50-51H,12,15,17-21H2,1-11H3/b14-13+ |
| InChI Key | QGOYEYOBFDESQB-BUHFOSPRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C43H71NO16 |
| Molecular Weight | 858.00 g/mol |
| Exact Mass | 857.47728518 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| Platenomycin C3 |
| Antibiotic B 5050A |
| Antibiotic yl-704C3 |
| Yl 704 C3 |
| B-5050-A |
| Leucomycin V, 12,13-epoxy-12,13-dihydro-, 4(sup B)-(3-methylbutanoate) 3-propanoate, (12S,13S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7570 | 75.70% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.9429 | 94.29% |
| Subcellular localzation | Lysosomes | 0.4463 | 44.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.7638 | 76.38% |
| P-glycoprotein substrate | + | 0.8278 | 82.78% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.8002 | 80.02% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8707 | 87.07% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.8531 | 85.31% |
| CYP2C8 inhibition | + | 0.6898 | 68.98% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4814 | 48.14% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7671 | 76.71% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.8213 | 82.13% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | IV | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.6523 | 65.23% |
| Androgen receptor binding | + | 0.6522 | 65.22% |
| Thyroid receptor binding | + | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | + | 0.7322 | 73.22% |
| Aromatase binding | - | 0.5129 | 51.29% |
| PPAR gamma | + | 0.7919 | 79.19% |
| Honey bee toxicity | - | 0.5744 | 57.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7427 | 74.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.73% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.24% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.78% | 85.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.07% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.59% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.94% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.88% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.62% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.20% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.05% | 97.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.83% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.53% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.39% | 90.08% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.59% | 88.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.39% | 82.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.14% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.08% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6445459 |
| LOTUS | LTS0086414 |
| wikiData | Q77515639 |