16-Ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25-methyl-2-propyl-1-oxa-4-azacyclohexacosa-12,14-diene-3,20,26-trione
| Internal ID | c38fab25-de04-4737-893e-b38094c67999 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25-methyl-2-propyl-1-oxa-4-azacyclohexacosa-12,14-diene-3,20,26-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H55NO8/c1-5-11-30-31(38)33-21-27(35)20-29(37)28(36)19-18-25(22-40-4)15-9-13-24(6-2)14-10-17-26(34)16-8-7-12-23(3)32(39)41-30/h9,13,15,23-24,27-30,35-37H,5-8,10-12,14,16-22H2,1-4H3,(H,33,38) |
| InChI Key | FIXAZOJLSHJATL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H55NO8 |
| Molecular Weight | 581.80 g/mol |
| Exact Mass | 581.39276771 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 8 |
| 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 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 0.5793 | 57.93% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | + | 0.7006 | 70.06% |
| P-glycoprotein substrate | + | 0.7579 | 75.79% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| 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 | + | 0.7413 | 74.13% |
| 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 | - | 0.9336 | 93.36% |
| 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 | - | 0.4908 | 49.08% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| 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 | - | 0.6889 | 68.89% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.7229 | 72.29% |
| Androgen receptor binding | + | 0.5992 | 59.92% |
| Thyroid receptor binding | - | 0.6445 | 64.45% |
| Glucocorticoid receptor binding | + | 0.6163 | 61.63% |
| Aromatase binding | + | 0.5210 | 52.10% |
| PPAR gamma | - | 0.5223 | 52.23% |
| Honey bee toxicity | - | 0.7182 | 71.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 99.13% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.73% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.47% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.95% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.49% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.67% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.37% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.85% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.66% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.83% | 97.05% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.60% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.21% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041637 |
| LOTUS | LTS0170622 |
| wikiData | Q104995914 |