3'-N-methyl-medermycin
| Internal ID | 43987814-e65a-4759-a6c5-47f0c7166e62 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (11R,15R,17R)-4-hydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO8/c1-8-16-18(23-14(30-8)7-15(25)32-23)21(28)11-5-4-10(20(27)17(11)22(16)29)13-6-12(24-3)19(26)9(2)31-13/h4-5,8-9,12-14,19,23-24,26-27H,6-7H2,1-3H3/t8-,9-,12-,13-,14-,19-,23+/m1/s1 |
| InChI Key | NVDVGEYHDRXWNO-LWRGVASRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H25NO8 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 443.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | - | 0.7494 | 74.94% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.5324 | 53.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9361 | 93.61% |
| BSEP inhibitior | - | 0.7059 | 70.59% |
| P-glycoprotein inhibitior | - | 0.6860 | 68.60% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8186 | 81.86% |
| CYP3A4 inhibition | - | 0.7998 | 79.98% |
| CYP2C9 inhibition | - | 0.6425 | 64.25% |
| CYP2C19 inhibition | - | 0.7662 | 76.62% |
| CYP2D6 inhibition | - | 0.8165 | 81.65% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | + | 0.4710 | 47.10% |
| CYP inhibitory promiscuity | - | 0.8054 | 80.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4903 | 49.03% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6978 | 69.78% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6416 | 64.16% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.4119 | 41.19% |
| Estrogen receptor binding | + | 0.5793 | 57.93% |
| Androgen receptor binding | + | 0.6510 | 65.10% |
| Thyroid receptor binding | - | 0.5711 | 57.11% |
| Glucocorticoid receptor binding | + | 0.7208 | 72.08% |
| Aromatase binding | - | 0.5865 | 58.65% |
| PPAR gamma | + | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.8095 | 80.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9127 | 91.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.94% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.42% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.03% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.61% | 93.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.34% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.86% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.61% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.51% | 98.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.41% | 91.38% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.91% | 96.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.78% | 91.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.69% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.99% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.76% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.39% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.38% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.21% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682575 |
| LOTUS | LTS0240573 |
| wikiData | Q105186173 |