Xeniolide-F
| Internal ID | dd3c8784-109c-456f-a364-68c4865e3c7d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4Z,4aS,8S,11aR)-8-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-13-8-10-18(21)14(2)7-9-15-16(6-5-11-20(3,4)23)19(22)24-12-17(13)15/h5-6,11,15,17-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,16-6-/t15-,17+,18+/m1/s1 |
| InChI Key | DKAXGACCDFMXHY-ZZCQCBSDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL494429 |
| (4Z,4As,8S,11aR)-8-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | + | 0.5061 | 50.61% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8874 | 88.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6888 | 68.88% |
| BSEP inhibitior | + | 0.7218 | 72.18% |
| P-glycoprotein inhibitior | - | 0.8257 | 82.57% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.5927 | 59.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.9159 | 91.59% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | - | 0.8096 | 80.96% |
| CYP2C8 inhibition | - | 0.7258 | 72.58% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6713 | 67.13% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.6948 | 69.48% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6529 | 65.29% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6835 | 68.35% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6769 | 67.69% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.6565 | 65.65% |
| Androgen receptor binding | - | 0.5138 | 51.38% |
| Thyroid receptor binding | + | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | - | 0.5441 | 54.41% |
| PPAR gamma | + | 0.6100 | 61.00% |
| Honey bee toxicity | - | 0.8603 | 86.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9244 | 92.44% |
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 | 94.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.46% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.64% | 83.57% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.71% | 92.88% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.23% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.59% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
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 | 11056679 |
| LOTUS | LTS0204897 |
| wikiData | Q105104029 |