6-(Hydroxymethyl)-2,10-dimethyl-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
| Internal ID | 81501812-e0b7-439f-bd75-088a56479aab |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 6-(hydroxymethyl)-2,10-dimethyl-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-8-5-12(17)13-11(7-16)4-3-10-6-15(8,13)19-14(18)9(10)2/h5,9-10,16H,3-4,6-7H2,1-2H3 |
| InChI Key | JMNFCQSRPSOEKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-(Hydroxymethyl)-2,10-dimethyl-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxymethyl-210-dimethyl-12-oxatricyclo731015trideca-25-diene-411-dione.jpg "2D Structure of 6-(Hydroxymethyl)-2,10-dimethyl-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.7681 | 76.81% |
| Blood Brain Barrier | + | 0.7227 | 72.27% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8456 | 84.56% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5732 | 57.32% |
| BSEP inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein substrate | - | 0.7315 | 73.15% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.8778 | 87.78% |
| CYP2C9 inhibition | - | 0.8832 | 88.32% |
| CYP2C19 inhibition | - | 0.9157 | 91.57% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.7014 | 70.14% |
| CYP2C8 inhibition | - | 0.8173 | 81.73% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7040 | 70.40% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8550 | 85.50% |
| Skin irritation | - | 0.5623 | 56.23% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7592 | 75.92% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5721 | 57.21% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5314 | 53.14% |
| Acute Oral Toxicity (c) | III | 0.4371 | 43.71% |
| Estrogen receptor binding | - | 0.8206 | 82.06% |
| Androgen receptor binding | + | 0.5616 | 56.16% |
| Thyroid receptor binding | - | 0.7096 | 70.96% |
| Glucocorticoid receptor binding | + | 0.5901 | 59.01% |
| Aromatase binding | - | 0.7339 | 73.39% |
| PPAR gamma | - | 0.6872 | 68.72% |
| Honey bee toxicity | - | 0.8985 | 89.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9389 | 93.89% |
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 | 94.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.32% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.15% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.83% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162952962 |
| LOTUS | LTS0064855 |
| wikiData | Q105131543 |