Michaolide F
| Internal ID | 673dd7d9-7ccd-4bd1-a718-c8129c5f6eab |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,2S,4S,5R,7E,11E,14R,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate |
| SMILES (Canonical) | CC1=CCC(C2(C(O2)C3C(C(CC(=CCC1)C)O)C(=C)C(=O)O3)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O3)C)OC(=O)C |
| InChI | InChI=1S/C22H30O6/c1-12-7-6-8-13(2)11-16(24)18-14(3)21(25)27-19(18)20-22(5,28-20)17(10-9-12)26-15(4)23/h8-9,16-20,24H,3,6-7,10-11H2,1-2,4-5H3/b12-9+,13-8+/t16-,17-,18-,19+,20+,22+/m1/s1 |
| InChI Key | DNLZLOKORIRWAI-HSRCVKCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1aS,1bS,4aR,5R,7E,11E,14R,14aS)-5-hydroxy-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-14-yl acetate |
| CHEBI:66379 |
| Q27134932 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.5629 | 56.29% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6336 | 63.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.8913 | 89.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.6983 | 69.83% |
| P-glycoprotein inhibitior | + | 0.6627 | 66.27% |
| P-glycoprotein substrate | - | 0.7145 | 71.45% |
| CYP3A4 substrate | + | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.5399 | 53.99% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | + | 0.5555 | 55.55% |
| CYP2C8 inhibition | - | 0.6285 | 62.85% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5072 | 50.72% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.8872 | 88.72% |
| Skin irritation | + | 0.5447 | 54.47% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4263 | 42.63% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8495 | 84.95% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | + | 0.6681 | 66.81% |
| Thyroid receptor binding | + | 0.5607 | 56.07% |
| Glucocorticoid receptor binding | + | 0.6465 | 64.65% |
| Aromatase binding | - | 0.5408 | 54.08% |
| PPAR gamma | + | 0.5687 | 56.87% |
| Honey bee toxicity | - | 0.5962 | 59.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 98.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.93% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.74% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.45% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.30% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.54% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.42% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
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 | 16723568 |
| LOTUS | LTS0274051 |
| wikiData | Q27134932 |