Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3,4B-diacetate, (12S,13S)-
| Internal ID | f2089143-da9b-4cf2-a463-a6d91276be8e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H61NO16/c1-19-15-25(13-14-41)35(36(48-10)29(52-23(5)42)17-30(45)49-20(2)16-28-27(54-28)12-11-26(19)44)56-38-33(46)32(40(8)9)34(21(3)51-38)55-31-18-39(7,47)37(22(4)50-31)53-24(6)43/h11-12,14,19-22,25,27-29,31-38,46-47H,13,15-18H2,1-10H3/b12-11+ |
| InChI Key | BSLHJKFVBDZBEO-VAWYXSNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H61NO16 |
| Molecular Weight | 799.90 g/mol |
| Exact Mass | 799.39903486 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| 58880-22-1 |
| (E)-9-((5-((5-acetoxy-4-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl acetate |
| BRN 1418066 |
| [(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] acetate |
| DTXSID401131854 |
| AKOS040746745 |
| Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3,4(sup B)-diacetate, (12S,13S)- |
| Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3,4B-diacetate, (12S,13S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5515 | 55.15% |
| Caco-2 | - | 0.8561 | 85.61% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.4396 | 43.96% |
| OATP2B1 inhibitior | - | 0.7243 | 72.43% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | + | 0.7840 | 78.40% |
| P-glycoprotein substrate | + | 0.8035 | 80.35% |
| CYP3A4 substrate | + | 0.6759 | 67.59% |
| 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 | + | 0.6697 | 66.97% |
| 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 | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6606 | 66.06% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7483 | 74.83% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5765 | 57.65% |
| Acute Oral Toxicity (c) | IV | 0.4476 | 44.76% |
| Estrogen receptor binding | + | 0.6630 | 66.30% |
| Androgen receptor binding | + | 0.6516 | 65.16% |
| Thyroid receptor binding | - | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.8229 | 82.29% |
| Aromatase binding | + | 0.5346 | 53.46% |
| PPAR gamma | + | 0.7716 | 77.16% |
| Honey bee toxicity | - | 0.5754 | 57.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 | 98.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.30% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.78% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.58% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.28% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.21% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.92% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.58% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.16% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.86% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.72% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.81% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.45% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.28% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.70% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.64% | 82.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.96% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.11% | 97.05% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.08% | 95.52% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.94% | 85.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.71% | 89.34% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.45% | 88.00% |
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| PubChem | 6446048 |
| LOTUS | LTS0092461 |
| wikiData | Q105101520 |