Melleolide E
| Internal ID | d6414d19-c31c-4192-8ea8-2d6812ecf215 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)CO)O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)CO)O)C)O)O |
| InChI | InChI=1S/C23H30O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3 |
| InChI Key | SWVWDNGFQHDELB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEBI:175349 |
| [2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.5846 | 58.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7931 | 79.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.8309 | 83.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6556 | 65.56% |
| P-glycoprotein inhibitior | - | 0.6818 | 68.18% |
| P-glycoprotein substrate | - | 0.6164 | 61.64% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | + | 0.5118 | 51.18% |
| CYP2C19 inhibition | - | 0.5578 | 55.78% |
| CYP2D6 inhibition | - | 0.8852 | 88.52% |
| CYP1A2 inhibition | + | 0.6704 | 67.04% |
| CYP2C8 inhibition | + | 0.6411 | 64.11% |
| CYP inhibitory promiscuity | + | 0.5795 | 57.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9071 | 90.71% |
| Skin irritation | - | 0.7457 | 74.57% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4835 | 48.35% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6268 | 62.68% |
| skin sensitisation | - | 0.7616 | 76.16% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5602 | 56.02% |
| Acute Oral Toxicity (c) | III | 0.5743 | 57.43% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.7242 | 72.42% |
| Glucocorticoid receptor binding | + | 0.8337 | 83.37% |
| Aromatase binding | + | 0.8112 | 81.12% |
| PPAR gamma | + | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.57% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.16% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.73% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.77% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.42% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.18% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.34% | 94.75% |
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 | 14166116 |
| LOTUS | LTS0154064 |
| wikiData | Q105262930 |