10Alpha-Hydroxymelleolide
| Internal ID | 0a56d3a0-3c3b-41ae-8ee3-b35a0bba729c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aS,7R,7aS,7bR)-3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O7/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/h5-7,10,12,16,18-19,25-27,29H,8-9H2,1-4H3/t12-,16-,18-,19-,22-,23+/m1/s1 |
| InChI Key | VNRLQDGXGABKPC-METLCYJQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| ((2R,2aS,4aS,7R,7aS,7bR)-3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta(e)inden-2-yl) 2,4-dihydroxy-6-methylbenzoate |
| [(2R,2aS,4aS,7R,7aS,7bR)-3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| RefChem:77666 |
| CHEMBL1077563 |
| [(2R,2aS,4aS,7R,7aS,7bR)-3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methyl-benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.6165 | 61.65% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | - | 0.2448 | 24.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8195 | 81.95% |
| P-glycoprotein inhibitior | - | 0.5969 | 59.69% |
| P-glycoprotein substrate | - | 0.6575 | 65.75% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8284 | 82.84% |
| CYP2C9 inhibition | - | 0.5133 | 51.33% |
| CYP2C19 inhibition | - | 0.5584 | 55.84% |
| CYP2D6 inhibition | - | 0.9014 | 90.14% |
| CYP1A2 inhibition | + | 0.6177 | 61.77% |
| CYP2C8 inhibition | + | 0.7059 | 70.59% |
| CYP inhibitory promiscuity | - | 0.6233 | 62.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.5217 | 52.17% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8948 | 89.48% |
| Skin irritation | - | 0.6792 | 67.92% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4684 | 46.84% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6966 | 69.66% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4586 | 45.86% |
| Acute Oral Toxicity (c) | III | 0.3247 | 32.47% |
| Estrogen receptor binding | + | 0.7846 | 78.46% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | + | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.7761 | 77.61% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.7852 | 78.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| 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 | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.09% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.83% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.19% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.24% | 90.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.81% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.52% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.71% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.28% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14707329 |
| LOTUS | LTS0130190 |
| wikiData | Q105289885 |