16-Ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,24,28-tetrone
| Internal ID | 386001f1-e8ef-4762-ae1b-7fde9737d8c6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,24,28-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H59NO9/c1-6-11-33-34(42)36-22-29(38)21-32(41)31(40)19-18-27(23-44-5)14-8-12-26(7-2)13-9-15-28(37)16-10-17-30(39)24(3)20-25(4)35(43)45-33/h8,12,14,24-26,29,31-33,38,40-41H,6-7,9-11,13,15-23H2,1-5H3,(H,36,42) |
| InChI Key | QMNSCQKHTRAKTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H59NO9 |
| Molecular Weight | 637.80 g/mol |
| Exact Mass | 637.41898246 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8346 | 83.46% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | + | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8239 | 82.39% |
| P-glycoprotein inhibitior | + | 0.7207 | 72.07% |
| P-glycoprotein substrate | + | 0.7824 | 78.24% |
| CYP3A4 substrate | + | 0.6925 | 69.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.7572 | 75.72% |
| CYP2C9 inhibition | - | 0.8935 | 89.35% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | + | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.9910 | 99.10% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.7562 | 75.62% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | - | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | + | 0.6812 | 68.12% |
| Aromatase binding | + | 0.5592 | 55.92% |
| PPAR gamma | + | 0.5742 | 57.42% |
| Honey bee toxicity | - | 0.7188 | 71.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5704 | 57.04% |
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 | 99.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.04% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.93% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.58% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.99% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.24% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.22% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.44% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.31% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.56% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.82% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.37% | 99.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.35% | 97.05% |
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 | 162949497 |
| LOTUS | LTS0260921 |
| wikiData | Q105224079 |