Rustmicin
| Internal ID | 716a5e1c-9f98-48c6-96b5-00646f209210 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,7Z,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-7-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-7-18-15(4)9-13(2)8-14(3)10-17(26-6)11-21(25,12-22)19(23)16(5)20(24)27-18/h9-10,14,16,18,22,25H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,16+,18-,21?/m0/s1 |
| InChI Key | WOFFENQLRMDHKE-CJAJMRFHSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Galbonolide A |
| Galbonolide |
| 100227-57-4 |
| (3R,7Z,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-7-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| Erythronolide A, 6,7,10,11,12,20-hexadehydro-6-demethyl-9-deoxo-3,5,11,12-tetradeoxy-4,17-dihydroxy-6-O-methyl-3-oxo- |
| (3R,7Z,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-7-methoxy-3,9,13-trimethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9645 | 96.45% |
| Caco-2 | + | 0.5842 | 58.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6749 | 67.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8444 | 84.44% |
| P-glycoprotein inhibitior | - | 0.5325 | 53.25% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | + | 0.5094 | 50.94% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.8119 | 81.19% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.7501 | 75.01% |
| CYP2C8 inhibition | - | 0.7120 | 71.20% |
| CYP inhibitory promiscuity | - | 0.9740 | 97.40% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6903 | 69.03% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.6968 | 69.68% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4036 | 40.36% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5941 | 59.41% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5699 | 56.99% |
| Acute Oral Toxicity (c) | III | 0.5407 | 54.07% |
| Estrogen receptor binding | + | 0.6573 | 65.73% |
| Androgen receptor binding | + | 0.5469 | 54.69% |
| Thyroid receptor binding | + | 0.5890 | 58.90% |
| Glucocorticoid receptor binding | + | 0.7088 | 70.88% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | - | 0.4925 | 49.25% |
| Honey bee toxicity | - | 0.6894 | 68.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9249 | 92.49% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.87% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.06% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.88% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.58% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.97% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.58% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.19% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.12% | 97.05% |
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 | 6438453 |
| LOTUS | LTS0078961 |
| wikiData | Q105309472 |