Michaolide J
| Internal ID | 24b796db-a214-440c-8022-12c6f0857826 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aR,4R,6E,9S,10E,13R,14S,15S,15aS)-4,13,15-triacetyloxy-14-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O11/c1-14-9-11-21(35-17(4)29)15(2)10-12-23(37-19(6)31)28(8,34)26(38-20(7)32)25-24(16(3)27(33)39-25)22(13-14)36-18(5)30/h9-10,21-26,34H,3,11-13H2,1-2,4-8H3/b14-9+,15-10+/t21-,22+,23+,24+,25-,26-,28-/m0/s1 |
| InChI Key | FFMDUIKBNZDKNL-LXGVGBMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (3aR,4R,6E,9S,10E,13R,14S,15S,15aS)-14-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-4,9,13,15-tetrayl tetraacetate |
| CHEBI:66383 |
| Q27134937 |
| [(3aR,4R,6E,9S,10E,13R,14S,15S,15aS)-4,13,15-triacetyloxy-14-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-9-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.7486 | 74.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6503 | 65.03% |
| OATP2B1 inhibitior | - | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.8047 | 80.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8903 | 89.03% |
| P-glycoprotein inhibitior | + | 0.8766 | 87.66% |
| P-glycoprotein substrate | - | 0.6180 | 61.80% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.6300 | 63.00% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.9675 | 96.75% |
| CYP1A2 inhibition | - | 0.5502 | 55.02% |
| CYP2C8 inhibition | + | 0.4631 | 46.31% |
| CYP inhibitory promiscuity | - | 0.9629 | 96.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5571 | 55.71% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.8758 | 87.58% |
| Skin irritation | - | 0.5307 | 53.07% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5979 | 59.79% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7191 | 71.91% |
| skin sensitisation | - | 0.7424 | 74.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7718 | 77.18% |
| Acute Oral Toxicity (c) | III | 0.3415 | 34.15% |
| Estrogen receptor binding | + | 0.8235 | 82.35% |
| Androgen receptor binding | + | 0.5862 | 58.62% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.8088 | 80.88% |
| Aromatase binding | + | 0.6059 | 60.59% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.6817 | 68.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.75% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.06% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.09% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.88% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.70% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.03% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.84% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16723678 |
| LOTUS | LTS0114451 |
| wikiData | Q27134937 |