Menoxymycin A
| Internal ID | cb7b14f9-6a26-446d-b5c2-c44f2a3e41b3 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (2R,3S,4R,6R)-3-hydroxy-6-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-N,N,2-trimethyloxan-4-amine oxide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO9/c1-9-17-19(24-15(32-9)8-16(26)34-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3,4)31)20(27)10(2)33-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/t9-,10-,13-,14-,15-,20-,24+/m1/s1 |
| InChI Key | ABNGXYJNUFFHCJ-CNRHASOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27NO9 |
| Molecular Weight | 473.50 g/mol |
| Exact Mass | 473.16858144 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXCID7089380 |
| 2H-Furo03,2-b)naphtho02,3-d)pyran-2,6,11-trione, 3,3a,5,11b-tetrahydro-7-hydroxy-5-methyl-8-02,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-, N-oxide, 03aR-(3aalpha,5alpha,11balpha))- |
| 160492-65-9 |
| DTXSID70166889 |
| Menoxymycin A |
| orb3023180 |
| CHEBI:205036 |
| HY-N14370 |
| (2R,3S,4R,6R)-3-hydroxy-6-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-N,N,2-trimethyloxan-4-amine oxide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6485 | 64.85% |
| Caco-2 | - | 0.7687 | 76.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4826 | 48.26% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5562 | 55.62% |
| P-glycoprotein inhibitior | - | 0.5982 | 59.82% |
| P-glycoprotein substrate | + | 0.5092 | 50.92% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 0.5734 | 57.34% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.5110 | 51.10% |
| CYP2C9 inhibition | - | 0.6852 | 68.52% |
| CYP2C19 inhibition | - | 0.6624 | 66.24% |
| CYP2D6 inhibition | - | 0.8324 | 83.24% |
| CYP1A2 inhibition | - | 0.6700 | 67.00% |
| CYP2C8 inhibition | + | 0.4742 | 47.42% |
| CYP inhibitory promiscuity | - | 0.8016 | 80.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.4324 | 43.24% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.7572 | 75.72% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | + | 0.6663 | 66.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5663 | 56.63% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8293 | 82.93% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5098 | 50.98% |
| Acute Oral Toxicity (c) | III | 0.5648 | 56.48% |
| Estrogen receptor binding | + | 0.6357 | 63.57% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | - | 0.5438 | 54.38% |
| Glucocorticoid receptor binding | + | 0.7889 | 78.89% |
| Aromatase binding | + | 0.5199 | 51.99% |
| PPAR gamma | + | 0.5776 | 57.76% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 | 98.59% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.26% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.37% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.51% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.36% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.33% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.12% | 93.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.20% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.09% | 94.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.61% | 91.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.02% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.69% | 83.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.80% | 91.38% |
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 | 10457559 |
| LOTUS | LTS0107235 |
| wikiData | Q77421669 |