mycinamicin VIII
| Internal ID | dbbb5226-6999-4783-b218-d24ed24d8517 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3E,5R,6R,7R,9R,11Z,13E,15R,16R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/b12-10+,13-11-,15-14+/t18-,19-,20-,21-,22+,23-,25-,27+,28+,29-/m1/s1 |
| InChI Key | XUBWLMQSFCTODE-UEUNIQBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H47NO6 |
| Molecular Weight | 505.70 g/mol |
| Exact Mass | 505.34033822 g/mol |
| Topological Polar Surface Area (TPSA) | 85.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7965 | 79.65% |
| Caco-2 | - | 0.7035 | 70.35% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.4582 | 45.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6591 | 65.91% |
| P-glycoprotein inhibitior | + | 0.7098 | 70.98% |
| P-glycoprotein substrate | + | 0.5395 | 53.95% |
| CYP3A4 substrate | + | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7887 | 78.87% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.8789 | 87.89% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8906 | 89.06% |
| CYP2C8 inhibition | - | 0.8087 | 80.87% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9107 | 91.07% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5190 | 51.90% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7981 | 79.81% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | + | 0.7026 | 70.26% |
| Androgen receptor binding | - | 0.5986 | 59.86% |
| Thyroid receptor binding | + | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | + | 0.6034 | 60.34% |
| Aromatase binding | + | 0.5338 | 53.38% |
| PPAR gamma | + | 0.5695 | 56.95% |
| Honey bee toxicity | - | 0.6342 | 63.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4052 | 40.52% |
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 | 96.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.40% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.25% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.18% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.24% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.94% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588935 |
| LOTUS | LTS0206314 |
| wikiData | Q105342089 |