Mycinamicin VII
| Internal ID | 1358c3c3-bd92-45d4-a083-bc6ad1724c9c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 |
| InChI Key | HREUKRQZLNMEFQ-KMWMHNJKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H47NO7 |
| Molecular Weight | 521.70 g/mol |
| Exact Mass | 521.33525284 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:80019 |
| Q27149165 |
| (3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4811 | 48.11% |
| Caco-2 | - | 0.7699 | 76.99% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5289 | 52.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.8880 | 88.80% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7765 | 77.65% |
| P-glycoprotein inhibitior | + | 0.7051 | 70.51% |
| P-glycoprotein substrate | + | 0.5805 | 58.05% |
| CYP3A4 substrate | + | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.5947 | 59.47% |
| CYP2C9 inhibition | - | 0.9108 | 91.08% |
| CYP2C19 inhibition | - | 0.8926 | 89.26% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.9177 | 91.77% |
| CYP2C8 inhibition | - | 0.7245 | 72.45% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5540 | 55.40% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3876 | 38.76% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8838 | 88.38% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7192 | 71.92% |
| Acute Oral Toxicity (c) | III | 0.6797 | 67.97% |
| Estrogen receptor binding | + | 0.7048 | 70.48% |
| Androgen receptor binding | - | 0.5213 | 52.13% |
| Thyroid receptor binding | - | 0.5120 | 51.20% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.6669 | 66.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6870 | 68.70% |
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 | 97.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.62% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.23% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.87% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.00% | 98.46% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.01% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.20% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.43% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.39% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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 | 13121618 |
| LOTUS | LTS0032206 |
| wikiData | Q27149165 |