16-Ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-12,14-diene-3,20,30-trione
| Internal ID | a192ea22-2db1-433a-9432-33aa94263db1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-27,29-dimethyl-2-propyl-1-oxa-4-azacyclotriaconta-12,14-diene-3,20,30-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H65NO8/c1-6-14-35-36(43)38-25-32(40)24-34(42)33(41)22-21-30(26-45-5)18-12-16-29(7-2)17-13-20-31(39)19-11-9-8-10-15-27(3)23-28(4)37(44)46-35/h12,16,18,27-29,32-35,40-42H,6-11,13-15,17,19-26H2,1-5H3,(H,38,43) |
| InChI Key | FHQQLHUEQNQRPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H65NO8 |
| Molecular Weight | 651.90 g/mol |
| Exact Mass | 651.47101803 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.98 |
| 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 | - | 0.8371 | 83.71% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8330 | 83.30% |
| P-glycoprotein inhibitior | + | 0.7256 | 72.56% |
| P-glycoprotein substrate | + | 0.7773 | 77.73% |
| CYP3A4 substrate | + | 0.6997 | 69.97% |
| 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 | + | 0.7795 | 77.95% |
| 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 | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.7562 | 75.62% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6434 | 64.34% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6722 | 67.22% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.6684 | 66.84% |
| Thyroid receptor binding | - | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | + | 0.5807 | 58.07% |
| PPAR gamma | + | 0.5549 | 55.49% |
| Honey bee toxicity | - | 0.7215 | 72.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 99.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.72% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.58% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.98% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.91% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.44% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.52% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.18% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.64% | 90.08% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.57% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.45% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.52% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.51% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163079511 |
| LOTUS | LTS0126469 |
| wikiData | Q104995409 |