Melleolide K
| Internal ID | fb595e9d-6e83-4231-b29f-1c5b8361b94f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 |
| InChI Key | UHFQTECWVLYLBG-PPUVGZBRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H27ClO6 |
| Molecular Weight | 434.90 g/mol |
| Exact Mass | 434.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 264229-80-3 |
| Melleolide-K |
| ((2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta(e)inden-2-yl) 3-chloro-4,6-dihydroxy-2-methylbenzoate |
| [(2R,2As,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate |
| RefChem:156397 |
| orb3141794 |
| SCHEMBL29934487 |
| CHEBI:198988 |
| TN11394 |
| [(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.5719 | 57.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8128 | 81.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7998 | 79.98% |
| OATP1B3 inhibitior | - | 0.2321 | 23.21% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9040 | 90.40% |
| P-glycoprotein inhibitior | - | 0.5563 | 55.63% |
| P-glycoprotein substrate | - | 0.6907 | 69.07% |
| CYP3A4 substrate | + | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.6840 | 68.40% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.5570 | 55.70% |
| CYP2C8 inhibition | + | 0.7077 | 70.77% |
| CYP inhibitory promiscuity | - | 0.6591 | 65.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9049 | 90.49% |
| Carcinogenicity (trinary) | Non-required | 0.4975 | 49.75% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.6285 | 62.85% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6427 | 64.27% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7632 | 76.32% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5835 | 58.35% |
| Acute Oral Toxicity (c) | III | 0.4363 | 43.63% |
| Estrogen receptor binding | + | 0.8518 | 85.18% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.7636 | 76.36% |
| Glucocorticoid receptor binding | + | 0.8920 | 89.20% |
| Aromatase binding | + | 0.8275 | 82.75% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.90% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.89% | 93.03% |
| CHEMBL3194 | P02766 | Transthyretin | 85.39% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.64% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.09% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.74% | 92.94% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.80% | 83.57% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.04% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.80% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9910824 |
| LOTUS | LTS0062361 |
| wikiData | Q75064009 |