Armillyl everninate
| Internal ID | 168b7024-ac85-46f7-836d-d82a5b443630 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3/t14-,16+,18-,21+,24-/m1/s1 |
| InChI Key | KIBURFBDQVFUHO-ZXSIQIRYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 102092-44-4 |
| Armillyl everninate |
| DTXSID20144632 |
| CHEBI:191846 |
| [(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8471 | 84.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.8055 | 80.55% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7699 | 76.99% |
| P-glycoprotein inhibitior | - | 0.4557 | 45.57% |
| P-glycoprotein substrate | - | 0.6674 | 66.74% |
| CYP3A4 substrate | + | 0.6444 | 64.44% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | - | 0.7098 | 70.98% |
| CYP2C9 inhibition | - | 0.5853 | 58.53% |
| CYP2C19 inhibition | - | 0.5789 | 57.89% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.6082 | 60.82% |
| CYP2C8 inhibition | + | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | - | 0.5160 | 51.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.5732 | 57.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7094 | 70.94% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8320 | 83.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.4955 | 49.55% |
| Estrogen receptor binding | + | 0.8174 | 81.74% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | + | 0.6525 | 65.25% |
| Glucocorticoid receptor binding | + | 0.6797 | 67.97% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.6469 | 64.69% |
| Honey bee toxicity | - | 0.7711 | 77.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.12% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.96% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.51% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.50% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.28% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.02% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.90% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.67% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.28% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
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 | 188664 |
| LOTUS | LTS0139169 |
| wikiData | Q83008882 |