16-Ethyl-6,8,9-trihydroxy-12-(hydroxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione
| Internal ID | cfb9e183-94bb-4df0-8a2b-63623a791b26 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 16-ethyl-6,8,9-trihydroxy-12-(hydroxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H59NO8/c1-5-11-32-33(41)35-22-29(38)21-31(40)30(39)19-18-27(23-36)15-9-13-26(6-2)14-10-17-28(37)16-8-7-12-24(3)20-25(4)34(42)43-32/h9,13,15,24-26,29-32,36,38-40H,5-8,10-12,14,16-23H2,1-4H3,(H,35,41) |
| InChI Key | PWVPRUZZSVAOLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H59NO8 |
| Molecular Weight | 609.80 g/mol |
| Exact Mass | 609.42406784 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4694 | 46.94% |
| Caco-2 | - | 0.8446 | 84.46% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7194 | 71.94% |
| P-glycoprotein inhibitior | + | 0.6589 | 65.89% |
| P-glycoprotein substrate | + | 0.7730 | 77.30% |
| CYP3A4 substrate | + | 0.6765 | 67.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.6934 | 69.34% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.8670 | 86.70% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | + | 0.6741 | 67.41% |
| CYP inhibitory promiscuity | - | 0.9838 | 98.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5513 | 55.13% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | - | 0.7477 | 74.77% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3806 | 38.06% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5647 | 56.47% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | III | 0.6659 | 66.59% |
| Estrogen receptor binding | + | 0.7561 | 75.61% |
| Androgen receptor binding | + | 0.6569 | 65.69% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.5947 | 59.47% |
| Aromatase binding | + | 0.5286 | 52.86% |
| PPAR gamma | - | 0.5135 | 51.35% |
| Honey bee toxicity | - | 0.7655 | 76.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6448 | 64.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.26% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.77% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.67% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.60% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.04% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.70% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.57% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.77% | 95.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.08% | 97.50% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 82.96% | 94.55% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.83% | 97.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.35% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.32% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162842733 |
| LOTUS | LTS0106144 |
| wikiData | Q105216028 |