Ehretianone
| Internal ID | 23917841-cc95-4921-a2ec-158c585ff892 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1 |
| InChI Key | HBDVLYQTRSOPRO-BULFRSBZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H22O4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:65821 |
| (4aS,9S,9aR)-7-hydroxy-12-methyl-9a-(3-methylbut-2-en-1-yl)-9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione |
| 7-hydroxy-9aalpha-(3-methylbut-2-enyl)-4aalpha,9alpha-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene |
| CHEMBL518366 |
| Q27134311 |
| (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.6970 | 69.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7446 | 74.46% |
| OATP2B1 inhibitior | - | 0.7225 | 72.25% |
| OATP1B1 inhibitior | + | 0.8343 | 83.43% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9064 | 90.64% |
| BSEP inhibitior | + | 0.5630 | 56.30% |
| P-glycoprotein inhibitior | - | 0.5952 | 59.52% |
| P-glycoprotein substrate | - | 0.5202 | 52.02% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7610 | 76.10% |
| CYP3A4 inhibition | - | 0.6224 | 62.24% |
| CYP2C9 inhibition | - | 0.5649 | 56.49% |
| CYP2C19 inhibition | + | 0.5065 | 50.65% |
| CYP2D6 inhibition | - | 0.8214 | 82.14% |
| CYP1A2 inhibition | + | 0.5528 | 55.28% |
| CYP2C8 inhibition | + | 0.4826 | 48.26% |
| CYP inhibitory promiscuity | - | 0.6017 | 60.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.7664 | 76.64% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7483 | 74.83% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.6237 | 62.37% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | III | 0.6522 | 65.22% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.7647 | 76.47% |
| Aromatase binding | + | 0.5447 | 54.47% |
| PPAR gamma | + | 0.8038 | 80.38% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 99.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.63% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.12% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.81% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.50% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.45% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.88% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.58% | 91.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
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 | 10405602 |
| LOTUS | LTS0233135 |
| wikiData | Q27134311 |