Fomefficinol A
| Internal ID | ade8d1b8-54a8-4572-b993-58311adb61b4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1R,2S,3'S,4'S,5S,8R,10R,14S,17R,18R,20S)-2,8-dihydroxy-3',4',5,9,9,14,18-heptamethylspiro[21-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-4(13)-ene-20,5'-oxolane]-2'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-17-15-31(19(3)18(2)26(34)36-31)35-16-30-20(17)10-13-29(30,7)21-8-9-23-27(4,5)24(32)11-12-28(23,6)22(21)14-25(30)33/h17-20,23-25,32-33H,8-16H2,1-7H3/t17-,18+,19+,20-,23+,24-,25+,28-,29+,30+,31+/m1/s1 |
| InChI Key | KZYMUMWRDHVBQQ-QQOUVJANSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1r,2s,3'S,4'S,5s,8r,10r,14s,17r,18r,20s)-2,8-dihydroxy-3',4',5,9,9,14,18-heptamethylspiro[21-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-4(13)-ene-20,5'-oxolane]-2'-one |
| (1R,2S,3'S,4'S,5S,8R,10R,14S,17R,18R,20S)-2,8-dihydroxy-3',4',5,9,9,14,18-heptamethylspiro(21-oxapentacyclo(12.8.0.01,17.04,13.05,10)docos-4(13)-ene-20,5'-oxolane)-2'-one |
| RefChem:141133 |
| CHEBI:204099 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.6214 | 62.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8319 | 83.19% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8011 | 80.11% |
| P-glycoprotein inhibitior | - | 0.4678 | 46.78% |
| P-glycoprotein substrate | - | 0.6178 | 61.78% |
| CYP3A4 substrate | + | 0.7131 | 71.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.8461 | 84.61% |
| CYP2C9 inhibition | - | 0.7931 | 79.31% |
| CYP2C19 inhibition | - | 0.9144 | 91.44% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8258 | 82.58% |
| CYP2C8 inhibition | + | 0.5317 | 53.17% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4046 | 40.46% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | + | 0.5442 | 54.42% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4633 | 46.33% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6464 | 64.64% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6377 | 63.77% |
| Acute Oral Toxicity (c) | III | 0.5156 | 51.56% |
| Estrogen receptor binding | + | 0.7458 | 74.58% |
| Androgen receptor binding | + | 0.7843 | 78.43% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.8344 | 83.44% |
| Aromatase binding | + | 0.7517 | 75.17% |
| PPAR gamma | + | 0.5871 | 58.71% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.46% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.00% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.46% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.75% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.31% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.15% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.96% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.73% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
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 | 25208048 |
| LOTUS | LTS0158429 |
| wikiData | Q77383765 |