5,8-Dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
| Internal ID | 33a7ca91-6a0e-45da-a683-feaf5a331a02 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | CCCCCCCCCC1CCC(C=CC(CC(=O)O1)O)O |
| SMILES (Isomeric) | CCCCCCCCCC1CCC(C=CC(CC(=O)O1)O)O |
| InChI | InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3 |
| InChI Key | XPIVIEHYRXZHSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.5790 | 57.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4466 | 44.66% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7262 | 72.62% |
| P-glycoprotein inhibitior | - | 0.8405 | 84.05% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | - | 0.5386 | 53.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | + | 0.5132 | 51.32% |
| CYP2C9 inhibition | - | 0.9416 | 94.16% |
| CYP2C19 inhibition | - | 0.7859 | 78.59% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.6366 | 63.66% |
| CYP2C8 inhibition | - | 0.8556 | 85.56% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6849 | 68.49% |
| Eye corrosion | - | 0.9500 | 95.00% |
| Eye irritation | - | 0.6407 | 64.07% |
| Skin irritation | - | 0.5220 | 52.20% |
| Skin corrosion | - | 0.8868 | 88.68% |
| Ames mutagenesis | - | 0.8715 | 87.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4305 | 43.05% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5002 | 50.02% |
| skin sensitisation | - | 0.7695 | 76.95% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5154 | 51.54% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6638 | 66.38% |
| Acute Oral Toxicity (c) | III | 0.5953 | 59.53% |
| Estrogen receptor binding | + | 0.6915 | 69.15% |
| Androgen receptor binding | - | 0.7186 | 71.86% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.6572 | 65.72% |
| Aromatase binding | - | 0.6572 | 65.72% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9800 | 98.00% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7894 | 78.94% |
| Fish aquatic toxicity | + | 0.9249 | 92.49% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.92% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.83% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.54% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.44% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.13% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.82% | 92.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.83% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76526456 |
| LOTUS | LTS0068589 |
| wikiData | Q104201213 |