Methyl 5-[furan-3-yl(hydroxy)methyl]-5,11,11-trimethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylate
| Internal ID | d9e21c0c-ae21-4a68-873d-76c17bd5a51d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl 5-[furan-3-yl(hydroxy)methyl]-5,11,11-trimethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylate |
| SMILES (Canonical) | CC1(C2CC(=O)C3C(C24COC(=O)CC4O1)CCC(C35C(O5)C(=O)OC)(C)C(C6=COC=C6)O)C |
| SMILES (Isomeric) | CC1(C2CC(=O)C3C(C24COC(=O)CC4O1)CCC(C35C(O5)C(=O)OC)(C)C(C6=COC=C6)O)C |
| InChI | InChI=1S/C26H32O9/c1-23(2)16-9-15(27)19-14(25(16)12-33-18(28)10-17(25)34-23)5-7-24(3,20(29)13-6-8-32-11-13)26(19)21(35-26)22(30)31-4/h6,8,11,14,16-17,19-21,29H,5,7,9-10,12H2,1-4H3 |
| InChI Key | HWMSDPAMIIJSIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O9 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 5-[furan-3-yl(hydroxy)methyl]-5,11,11-trimethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7f121b30-8713-11ee-9876-619e1495e586.jpg "2D Structure of Methyl 5-[furan-3-yl(hydroxy)methyl]-5,11,11-trimethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9529 | 95.29% |
| Caco-2 | - | 0.6872 | 68.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8415 | 84.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8022 | 80.22% |
| OATP1B3 inhibitior | + | 0.8612 | 86.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5614 | 56.14% |
| BSEP inhibitior | + | 0.9115 | 91.15% |
| P-glycoprotein inhibitior | + | 0.6927 | 69.27% |
| P-glycoprotein substrate | + | 0.6097 | 60.97% |
| CYP3A4 substrate | + | 0.7142 | 71.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | - | 0.6084 | 60.84% |
| CYP2C9 inhibition | - | 0.6533 | 65.33% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.6306 | 63.06% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5918 | 59.18% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8191 | 81.91% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3939 | 39.39% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.3462 | 34.62% |
| Estrogen receptor binding | + | 0.8626 | 86.26% |
| Androgen receptor binding | + | 0.7977 | 79.77% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.8680 | 86.80% |
| Aromatase binding | + | 0.8000 | 80.00% |
| PPAR gamma | + | 0.6654 | 66.54% |
| Honey bee toxicity | - | 0.6919 | 69.19% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9577 | 95.77% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.11% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.06% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.03% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.64% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.72% | 95.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.26% | 94.80% |
| CHEMBL5028 | O14672 | ADAM10 | 81.01% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163011249 |
| LOTUS | LTS0234839 |
| wikiData | Q105034729 |