10-Hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one
| Internal ID | f95c1dcc-34a5-4861-8eeb-6485d954bf67 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O3/c1-6-4-8-5-14-12(17-14)11(16)7(2)13(14,3)9(8)10(6)15/h4,8-9,11-12,16H,2,5H2,1,3H3 |
| InChI Key | JRDLQSLNJLZYQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-hydroxy-58-dimethyl-9-methylidene-12-oxatetracyclo6400111037dodec-4-en-6-one.jpg "2D Structure of 10-Hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.5325 | 53.25% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5508 | 55.08% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | - | 0.9440 | 94.40% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | + | 0.5721 | 57.21% |
| CYP2C9 substrate | - | 0.7656 | 76.56% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.6328 | 63.28% |
| CYP2C9 inhibition | - | 0.8704 | 87.04% |
| CYP2C19 inhibition | - | 0.7246 | 72.46% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.5674 | 56.74% |
| CYP2C8 inhibition | - | 0.8634 | 86.34% |
| CYP inhibitory promiscuity | - | 0.8572 | 85.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5770 | 57.70% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | + | 0.6102 | 61.02% |
| Skin irritation | + | 0.5186 | 51.86% |
| Skin corrosion | - | 0.8513 | 85.13% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7881 | 78.81% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.5597 | 55.97% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.4137 | 41.37% |
| Estrogen receptor binding | - | 0.5964 | 59.64% |
| Androgen receptor binding | + | 0.6153 | 61.53% |
| Thyroid receptor binding | - | 0.6380 | 63.80% |
| Glucocorticoid receptor binding | - | 0.4949 | 49.49% |
| Aromatase binding | - | 0.7542 | 75.42% |
| PPAR gamma | - | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.8572 | 85.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7510 | 75.10% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.46% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.58% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162950422 |
| LOTUS | LTS0205056 |
| wikiData | Q104169797 |