Tetramycin
| Internal ID | 488031f4-ed45-4db5-b14e-c6e23d74decd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (7E,13E,15E,17E,19E)-21-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-12-ethyl-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid |
| SMILES (Canonical) | CCC1C=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC=CC(=O)OC1C)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O |
| SMILES (Isomeric) | CCC1/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(C/C=C/C(=O)OC1C)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O |
| InChI | InChI=1S/C35H53NO13/c1-4-22-12-9-7-5-6-8-10-14-25(48-34-32(42)30(36)31(41)21(3)47-34)17-27-29(33(43)44)26(39)19-35(45,49-27)18-24(38)16-23(37)13-11-15-28(40)46-20(22)2/h5-12,14-15,20-27,29-32,34,37-39,41-42,45H,4,13,16-19,36H2,1-3H3,(H,43,44)/b7-5+,8-6+,12-9+,14-10+,15-11+ |
| InChI Key | DVWJFTGEISXVSH-BTWJUTKQSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C35H53NO13 |
| Molecular Weight | 695.80 g/mol |
| Exact Mass | 695.35169075 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| Tetramycin A |
| 11076-50-9 |
| (7E,13E,15E,17E,19E)-21-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-12-ethyl-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid |
| 24-Demethyl-24-ethyltetrin A |
| Tetrin A, 24-demethyl-24-ethyl- |
| JA-3789 |
| (4E,6E,8E,10E,16E)-3-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-12-ethyl-19,21,23,25-tetrahydroxy-13-methyl-15-oxo-14,27-dioxabicyclo[21.3.1]heptacosa-4,6,8,10,16-pentaene-26-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8701 | 87.01% |
| Caco-2 | - | 0.8690 | 86.90% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.5545 | 55.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein inhibitior | + | 0.6389 | 63.89% |
| P-glycoprotein substrate | + | 0.6985 | 69.85% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.9373 | 93.73% |
| CYP2C19 inhibition | - | 0.9110 | 91.10% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.9093 | 90.93% |
| CYP2C8 inhibition | + | 0.8158 | 81.58% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5318 | 53.18% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8041 | 80.41% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6946 | 69.46% |
| skin sensitisation | - | 0.8634 | 86.34% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.6838 | 68.38% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | - | 0.5284 | 52.84% |
| Thyroid receptor binding | + | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.6930 | 69.30% |
| Aromatase binding | - | 0.4870 | 48.70% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.7511 | 75.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6773 | 67.73% |
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 | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.75% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.85% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.02% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.83% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.49% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.17% | 90.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.40% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.20% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6441326 |
| LOTUS | LTS0098617 |
| wikiData | Q104990389 |