Merulin A, (rel)-
| Internal ID | c0cd6088-6889-4739-a4d3-176ed914e8ad |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (1S,6S,9S,10R)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10+,13-,14+/m1/s1 |
| InChI Key | QYJVCFQEMCWLHS-QOBDMFJFSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C14H22O4 |
| Molecular Weight | 254.32 g/mol |
| Exact Mass | 254.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEBI:69047 |
| Q27137388 |
| 9-hydroxy-1,5,5-trimethyl-1,8-epidioxyspiro[5.5]decan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.6367 | 63.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6720 | 67.20% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8744 | 87.44% |
| P-glycoprotein inhibitior | - | 0.9179 | 91.79% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.5796 | 57.96% |
| CYP2C9 substrate | - | 0.8089 | 80.89% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.7542 | 75.42% |
| CYP2C9 inhibition | - | 0.9269 | 92.69% |
| CYP2C19 inhibition | - | 0.9132 | 91.32% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.5698 | 56.98% |
| CYP2C8 inhibition | - | 0.9223 | 92.23% |
| CYP inhibitory promiscuity | - | 0.9925 | 99.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6741 | 67.41% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8369 | 83.69% |
| Skin irritation | - | 0.5877 | 58.77% |
| Skin corrosion | - | 0.8865 | 88.65% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7444 | 74.44% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7879 | 78.79% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.5004 | 50.04% |
| Estrogen receptor binding | - | 0.6821 | 68.21% |
| Androgen receptor binding | + | 0.5217 | 52.17% |
| Thyroid receptor binding | - | 0.6178 | 61.78% |
| Glucocorticoid receptor binding | - | 0.7317 | 73.17% |
| Aromatase binding | - | 0.6531 | 65.31% |
| PPAR gamma | - | 0.6024 | 60.24% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8585 | 85.85% |
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 | 95.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.10% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.97% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.29% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.69% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.96% | 98.46% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.81% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.14% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70698059 |
| LOTUS | LTS0275544 |
| wikiData | Q27137388 |