Leucomycin V,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate
| Internal ID | 5bf588f7-5bed-493a-98bf-8c378b077245 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [6-[6-[[(1S,3R,7R,8S,9S,10R,12R,14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](C[C@H]2C(O2)/C=C/C1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O |
| InChI | InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24?,25?,27+,29?,30+,31-,34?,35?,36?,37?,38+,39+,40?,41?,42?/m1/s1 |
| InChI Key | FQVHOULQCKDUCY-LMCPXSJKSA-N |
| Popularity | 132 references in papers |
| Molecular Formula | C42H67NO16 |
| Molecular Weight | 842.00 g/mol |
| Exact Mass | 841.44598505 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| NSC51001 |
| CARBOMYCIN |
| Deltamycin A4 |
| Carbomycin acetate |
| NSC-51001 |
| NSC-55924 |
| Leucomycin V,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate |
| GS MAI 5201 52 3 |
| GS-MAI 5201-52-3 |
| 9-Deoxy-12,13-epoxy-9-oxoleucomycin V 3-acetate 4(sup b)-(3-methylbutanoate) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5515 | 55.15% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.4396 | 43.96% |
| OATP2B1 inhibitior | - | 0.7285 | 72.85% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | + | 0.7746 | 77.46% |
| P-glycoprotein substrate | + | 0.8297 | 82.97% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.8232 | 82.32% |
| CYP2C9 inhibition | - | 0.8919 | 89.19% |
| CYP2C19 inhibition | - | 0.8695 | 86.95% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | - | 0.8431 | 84.31% |
| CYP2C8 inhibition | + | 0.6957 | 69.57% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4515 | 45.15% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7208 | 72.08% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7983 | 79.83% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | IV | 0.4476 | 44.76% |
| Estrogen receptor binding | + | 0.6702 | 67.02% |
| Androgen receptor binding | + | 0.6714 | 67.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8970 | 89.70% |
| Aromatase binding | - | 0.4933 | 49.33% |
| PPAR gamma | + | 0.7869 | 78.69% |
| Honey bee toxicity | - | 0.5779 | 57.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6508 | 65.08% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.56% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.48% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.26% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.76% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.82% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.36% | 97.36% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.27% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.14% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.62% | 97.28% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.56% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.00% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.96% | 93.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.83% | 98.57% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.55% | 92.88% |
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 | 5351548 |
| LOTUS | LTS0266956 |
| wikiData | Q105105462 |