Lepiotaprocerin F
| Internal ID | 11c1a33d-74d2-4cd2-bf27-4bd95bcff095 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1R,3R,4R,5S,7R,11R,16S)-3,7,12,12,16-pentamethyl-4-[(2R)-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-13-oxo-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-8(17),14-dien-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O6/c1-16(11-19-12-17(2)28(35)37-19)26-21(36-18(3)33)14-30(6)20-9-10-23-29(4,5)24(34)13-25-32(23,8)27(20)22(38-25)15-31(26,30)7/h12-13,16,19,21-23,26H,9-11,14-15H2,1-8H3/t16-,19-,21+,22-,23+,26+,30+,31-,32-/m1/s1 |
| InChI Key | NVPYGXLXWVWRLY-SWMXMBRNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O6 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6544 | 65.44% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.7964 | 79.64% |
| OATP1B3 inhibitior | - | 0.3249 | 32.49% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7890 | 78.90% |
| P-glycoprotein inhibitior | + | 0.8448 | 84.48% |
| P-glycoprotein substrate | + | 0.5472 | 54.72% |
| CYP3A4 substrate | + | 0.6986 | 69.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.5660 | 56.60% |
| CYP2C9 inhibition | - | 0.7541 | 75.41% |
| CYP2C19 inhibition | - | 0.8429 | 84.29% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.7923 | 79.23% |
| CYP2C8 inhibition | + | 0.5929 | 59.29% |
| CYP inhibitory promiscuity | - | 0.7450 | 74.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5025 | 50.25% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6467 | 64.67% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6624 | 66.24% |
| skin sensitisation | - | 0.7738 | 77.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5337 | 53.37% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.6790 | 67.90% |
| Glucocorticoid receptor binding | + | 0.8659 | 86.59% |
| Aromatase binding | + | 0.8270 | 82.70% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.7142 | 71.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 98.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.51% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.22% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.22% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.36% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.32% | 96.47% |
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 | 146684203 |
| LOTUS | LTS0276257 |
| wikiData | Q105186367 |