9-Deoxyxeniolide A
| Internal ID | 49b41f40-7fca-4d52-b512-ddda822e4e93 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-14-7-5-8-15(2)18-13-23-19(21)17(16(18)11-10-14)9-6-12-20(3,4)22/h6-7,9,12,16,18,22H,2,5,8,10-11,13H2,1,3-4H3/b12-6+,14-7+,17-9+/t16-,18+/m1/s1 |
| InChI Key | PGYRSUFCGXKLPM-LJKAIXQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL479135 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.6943 | 69.43% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8581 | 85.81% |
| P-glycoprotein inhibitior | - | 0.7573 | 75.73% |
| P-glycoprotein substrate | - | 0.8332 | 83.32% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.6693 | 66.93% |
| CYP2C9 inhibition | - | 0.7604 | 76.04% |
| CYP2C19 inhibition | - | 0.7204 | 72.04% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | + | 0.5811 | 58.11% |
| CYP2C8 inhibition | + | 0.4688 | 46.88% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6511 | 65.11% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8766 | 87.66% |
| Skin irritation | - | 0.5298 | 52.98% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4043 | 40.43% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.4905 | 49.05% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6352 | 63.52% |
| Acute Oral Toxicity (c) | III | 0.6923 | 69.23% |
| Estrogen receptor binding | - | 0.6249 | 62.49% |
| Androgen receptor binding | + | 0.5399 | 53.99% |
| Thyroid receptor binding | + | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.6161 | 61.61% |
| Aromatase binding | - | 0.6866 | 68.66% |
| PPAR gamma | + | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.84% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.01% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.77% | 90.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.07% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.92% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10018673 |
| LOTUS | LTS0205031 |
| wikiData | Q105208792 |