Xestodecalactone A
| Internal ID | 88e3740c-30c6-44b8-b825-fa9a8fba2a2c |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (4R)-9,11-dihydroxy-4-methyl-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione |
| SMILES (Canonical) | CC1CCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O |
| SMILES (Isomeric) | C[C@@H]1CCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O |
| InChI | InChI=1S/C14H16O5/c1-8-3-2-4-11(16)14-9(6-13(18)19-8)5-10(15)7-12(14)17/h5,7-8,15,17H,2-4,6H2,1H3/t8-/m1/s1 |
| InChI Key | AQNZLWYQYFPMBX-MRVPVSSYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C14H16O5 |
| Molecular Weight | 264.27 g/mol |
| Exact Mass | 264.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL516577 |
| (4R)-9,11-dihydroxy-4-methyl-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione |
| (R)-9,11-dihydroxy-4-methyl-4,5,6,7-tetrahydro-1H-benzo[d]oxecine-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9146 | 91.46% |
| Caco-2 | + | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6909 | 69.09% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | - | 0.9589 | 95.89% |
| P-glycoprotein substrate | - | 0.8921 | 89.21% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | + | 0.5289 | 52.89% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | + | 0.6605 | 66.05% |
| CYP2C8 inhibition | - | 0.7892 | 78.92% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.7118 | 71.18% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | + | 0.8877 | 88.77% |
| Skin irritation | - | 0.5404 | 54.04% |
| Skin corrosion | - | 0.8223 | 82.23% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5835 | 58.35% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7678 | 76.78% |
| skin sensitisation | - | 0.8172 | 81.72% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7641 | 76.41% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6484 | 64.84% |
| Acute Oral Toxicity (c) | III | 0.4558 | 45.58% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.5731 | 57.31% |
| Thyroid receptor binding | - | 0.6514 | 65.14% |
| Glucocorticoid receptor binding | + | 0.7331 | 73.31% |
| Aromatase binding | - | 0.5053 | 50.53% |
| PPAR gamma | + | 0.7776 | 77.76% |
| Honey bee toxicity | - | 0.9357 | 93.57% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9475 | 94.75% |
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 | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.83% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.45% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.52% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.65% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.46% | 90.71% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.22% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.38% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.07% | 99.15% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.72% | 93.04% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.69% | 96.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.36% | 85.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.07% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 637028 |
| LOTUS | LTS0117184 |
| wikiData | Q77518823 |