11-Dehydroxyepoxyphomalin A
| Internal ID | 66319900-41e6-4b10-83eb-092881f4e6bf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,5R,6S)-6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-17,19,23-24H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,19+,21+,22-/m0/s1 |
| InChI Key | CVIHRYGKKDVPRR-FZQGVADYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1S,5R,6S)-6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| (1S,5R,6S)-6-(((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-en-2-one |
| RefChem:77817 |
| CHEMBL4588050 |
| CHEBI:204015 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | + | 0.5571 | 55.71% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7702 | 77.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5198 | 51.98% |
| BSEP inhibitior | - | 0.6993 | 69.93% |
| P-glycoprotein inhibitior | - | 0.8274 | 82.74% |
| P-glycoprotein substrate | - | 0.7796 | 77.96% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8005 | 80.05% |
| CYP2C9 inhibition | - | 0.6702 | 67.02% |
| CYP2C19 inhibition | - | 0.8038 | 80.38% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.7231 | 72.31% |
| CYP2C8 inhibition | - | 0.7556 | 75.56% |
| CYP inhibitory promiscuity | - | 0.8604 | 86.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6588 | 65.88% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.6273 | 62.73% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4589 | 45.89% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7480 | 74.80% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.7121 | 71.21% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | + | 0.7049 | 70.49% |
| Glucocorticoid receptor binding | + | 0.6764 | 67.64% |
| Aromatase binding | - | 0.5280 | 52.80% |
| PPAR gamma | + | 0.5994 | 59.94% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 95.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.58% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.80% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.69% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.69% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.34% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.12% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.59% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132561492 |
| LOTUS | LTS0052524 |
| wikiData | Q77382919 |