(8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione
| Internal ID | be32b002-bea7-46ef-bbab-c1bcac910c84 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9+ |
| InChI Key | JLVZVGQWWZKQQV-UKTHLTGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O7 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 104169-53-1 |
| (8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione |
| Erythronolide A, 10,11-didehydro-6-demethyl-9-deoxo-3,5,11-trideoxy-6,17-epoxy-4-hydroxy-6-O-methyl-3-oxo- |
![2D Structure of (8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/neorustmicin-b.jpg "2D Structure of (8E)-6-ethyl-1,7-dihydroxy-13-methoxy-3,7,9,11-tetramethyl-5,14-dioxabicyclo[11.2.1]hexadec-8-ene-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5929 | 59.29% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6762 | 67.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9864 | 98.64% |
| BSEP inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein inhibitior | - | 0.5439 | 54.39% |
| P-glycoprotein substrate | + | 0.5892 | 58.92% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8957 | 89.57% |
| CYP3A4 inhibition | + | 0.5915 | 59.15% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.8844 | 88.44% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.7091 | 70.91% |
| CYP inhibitory promiscuity | - | 0.9229 | 92.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4641 | 46.41% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | - | 0.5495 | 54.95% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3898 | 38.98% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7554 | 75.54% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | III | 0.3612 | 36.12% |
| Estrogen receptor binding | + | 0.7263 | 72.63% |
| Androgen receptor binding | + | 0.7403 | 74.03% |
| Thyroid receptor binding | + | 0.5788 | 57.88% |
| Glucocorticoid receptor binding | + | 0.7227 | 72.27% |
| Aromatase binding | + | 0.6012 | 60.12% |
| PPAR gamma | + | 0.6038 | 60.38% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 96.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.51% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.60% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.08% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.12% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.61% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.34% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.74% | 91.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.46% | 97.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.85% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.03% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444104 |
| LOTUS | LTS0125095 |
| wikiData | Q105131153 |