16-Ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14,26-triene-3,28-dione
| Internal ID | 96b61547-3e1d-4863-b813-f06866ebc827 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14,26-triene-3,28-dione |
| SMILES (Canonical) | CCCC1C(=O)NCC(CC(C(CCC(=CC=CC(CCCCCCCCC(C=C(C(=O)O1)C)C)CC)COC)O)O)O |
| SMILES (Isomeric) | CCCC1C(=O)NCC(CC(C(CCC(=CC=CC(CCCCCCCCC(C=C(C(=O)O1)C)C)CC)COC)O)O)O |
| InChI | InChI=1S/C35H61NO7/c1-6-15-33-34(40)36-24-30(37)23-32(39)31(38)21-20-29(25-42-5)19-14-18-28(7-2)17-13-11-9-8-10-12-16-26(3)22-27(4)35(41)43-33/h14,18-19,22,26,28,30-33,37-39H,6-13,15-17,20-21,23-25H2,1-5H3,(H,36,40) |
| InChI Key | KPPGZMXMBMURID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H61NO7 |
| Molecular Weight | 607.90 g/mol |
| Exact Mass | 607.44480328 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 7 |
| 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 | - | 0.8196 | 81.96% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 0.5779 | 57.79% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8284 | 82.84% |
| P-glycoprotein inhibitior | + | 0.7233 | 72.33% |
| P-glycoprotein substrate | + | 0.7015 | 70.15% |
| CYP3A4 substrate | + | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| 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 | + | 0.7420 | 74.20% |
| CYP inhibitory promiscuity | - | 0.9910 | 99.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | - | 0.7562 | 75.62% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3977 | 39.77% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7568 | 75.68% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.6300 | 63.00% |
| Aromatase binding | - | 0.5167 | 51.67% |
| PPAR gamma | + | 0.5426 | 54.26% |
| Honey bee toxicity | - | 0.7597 | 75.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 98.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.76% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.23% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.14% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.01% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.24% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.98% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.64% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.38% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.02% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.48% | 98.75% |
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 | 73088314 |
| LOTUS | LTS0140125 |
| wikiData | Q105144313 |