[12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-7-yl] acetate
| Internal ID | 612fad51-e09e-4c9a-98d0-8dbf076ca266 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [12-[2-(furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-12-8-18-22-11-27-20(25)21(12,9-16(24)14-6-7-26-10-14)17(22)5-3-4-15(22)19(29-18)28-13(2)23/h6-7,10,12,15-19,24H,3-5,8-9,11H2,1-2H3 |
| InChI Key | CPBFRRWHJIEUDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6e4a87b0-7fdf-11ee-853f-9deb14da0ef6.jpg "2D Structure of [12-[2-(Furan-3-yl)-2-hydroxyethyl]-11-methyl-13-oxo-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.6978 | 69.78% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8262 | 82.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4542 | 45.42% |
| P-glycoprotein inhibitior | - | 0.5478 | 54.78% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.5160 | 51.60% |
| CYP2C9 inhibition | - | 0.8816 | 88.16% |
| CYP2C19 inhibition | - | 0.9128 | 91.28% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.9102 | 91.02% |
| CYP2C8 inhibition | + | 0.5276 | 52.76% |
| CYP inhibitory promiscuity | - | 0.9414 | 94.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6403 | 64.03% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | - | 0.6768 | 67.68% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6756 | 67.56% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5016 | 50.16% |
| skin sensitisation | - | 0.9274 | 92.74% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | I | 0.4121 | 41.21% |
| Estrogen receptor binding | + | 0.8699 | 86.99% |
| Androgen receptor binding | + | 0.5854 | 58.54% |
| Thyroid receptor binding | + | 0.5516 | 55.16% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.6838 | 68.38% |
| PPAR gamma | - | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.7573 | 75.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.93% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.29% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.67% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.72% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162982007 |
| LOTUS | LTS0004757 |
| wikiData | Q104967414 |