7-hydroxy-6-demethyl-6-deoxyerythromycin D
| Internal ID | dc972809-c8ce-403f-af96-3bd4c1dba1fb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3R,4S,5R,6S,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-8,12-dihydroxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H63NO12/c1-12-25-18(4)29(39)20(6)28(38)17(3)24(37)14-26(47-34-30(40)23(36(10)11)13-16(2)44-34)19(5)31(21(7)33(42)46-25)48-27-15-35(9,43)32(41)22(8)45-27/h16-27,29-32,34,37,39-41,43H,12-15H2,1-11H3/t16-,17-,18+,19-,20+,21-,22+,23+,24?,25-,26+,27+,29+,30-,31+,32+,34+,35-/m1/s1 |
| InChI Key | XVXOJKBKQGAYIQ-JAJOCDMZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H63NO12 |
| Molecular Weight | 689.90 g/mol |
| Exact Mass | 689.43502644 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7859 | 78.59% |
| Caco-2 | - | 0.8691 | 86.91% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7864 | 78.64% |
| P-glycoprotein inhibitior | + | 0.6626 | 66.26% |
| P-glycoprotein substrate | + | 0.7631 | 76.31% |
| CYP3A4 substrate | + | 0.6918 | 69.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.5744 | 57.44% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8772 | 87.72% |
| CYP inhibitory promiscuity | - | 0.9391 | 93.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5441 | 54.41% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6608 | 66.08% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.8949 | 89.49% |
| skin sensitisation | - | 0.9376 | 93.76% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8990 | 89.90% |
| Acute Oral Toxicity (c) | III | 0.7984 | 79.84% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5464 | 54.64% |
| Thyroid receptor binding | - | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.6667 | 66.67% |
| Aromatase binding | + | 0.6405 | 64.05% |
| PPAR gamma | + | 0.6588 | 65.88% |
| Honey bee toxicity | - | 0.6211 | 62.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4056 | 40.56% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.54% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.62% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.85% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.74% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.79% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL4598 | Q13043 | Serine/threonine-protein kinase MST1 | 82.83% | 96.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.78% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.74% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.71% | 94.33% |
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 | 139588355 |
| LOTUS | LTS0105965 |
| wikiData | Q105343239 |