Methyl 3-(furan-3-yl)-4a-methyl-10-methylidene-1-oxo-3,4,5,11,12,12a-hexahydrocyclodeca[c]pyran-9-carboxylate
| Internal ID | 31343fd5-ff2e-4db4-8027-59c74e539661 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl 3-(furan-3-yl)-4a-methyl-10-methylidene-1-oxo-3,4,5,11,12,12a-hexahydrocyclodeca[c]pyran-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O5/c1-14-7-8-17-20(23)26-18(15-9-11-25-13-15)12-21(17,2)10-5-4-6-16(14)19(22)24-3/h4-6,9,11,13,17-18H,1,7-8,10,12H2,2-3H3 |
| InChI Key | LXCZVMFGPWLGIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(furan-3-yl)-4a-methyl-10-methylidene-1-oxo-3,4,5,11,12,12a-hexahydrocyclodeca[c]pyran-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9fd9efe0-8620-11ee-b5cc-0dbe48956521.jpg "2D Structure of Methyl 3-(furan-3-yl)-4a-methyl-10-methylidene-1-oxo-3,4,5,11,12,12a-hexahydrocyclodeca[c]pyran-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.5387 | 53.87% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7641 | 76.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7206 | 72.06% |
| OATP1B3 inhibitior | - | 0.2684 | 26.84% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6480 | 64.80% |
| P-glycoprotein inhibitior | - | 0.5757 | 57.57% |
| P-glycoprotein substrate | - | 0.6485 | 64.85% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | + | 0.6080 | 60.80% |
| CYP2C9 inhibition | - | 0.8841 | 88.41% |
| CYP2C19 inhibition | - | 0.8399 | 83.99% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.5451 | 54.51% |
| CYP2C8 inhibition | + | 0.5145 | 51.45% |
| CYP inhibitory promiscuity | - | 0.8087 | 80.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9706 | 97.06% |
| Skin irritation | - | 0.6618 | 66.18% |
| Skin corrosion | - | 0.8848 | 88.48% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8618 | 86.18% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6565 | 65.65% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6414 | 64.14% |
| Acute Oral Toxicity (c) | II | 0.4133 | 41.33% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | - | 0.5460 | 54.60% |
| Thyroid receptor binding | - | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.7016 | 70.16% |
| Aromatase binding | + | 0.6513 | 65.13% |
| PPAR gamma | - | 0.5374 | 53.74% |
| Honey bee toxicity | - | 0.8673 | 86.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.17% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.67% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.29% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.86% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.37% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.65% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.59% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3727229 |
| LOTUS | LTS0032074 |
| wikiData | Q105158786 |