methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
| Internal ID | 774472e2-0e6c-49d5-b74b-ce9de205f2cd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate |
| SMILES (Canonical) | CCC(C)C(=O)OC(CC1(CC=CC=C(C(=C)CCC1C)C(=O)OC)C)C2=COC=C2 |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H](C[C@@]1(C/C=C\C=C(/C(=C)CC[C@H]1C)\C(=O)OC)C)C2=COC=C2 |
| InChI | InChI=1S/C26H36O5/c1-7-18(2)24(27)31-23(21-13-15-30-17-21)16-26(5)14-9-8-10-22(25(28)29-6)19(3)11-12-20(26)4/h8-10,13,15,17-18,20,23H,3,7,11-12,14,16H2,1-2,4-6H3/b9-8-,22-10+/t18-,20-,23-,26+/m1/s1 |
| InChI Key | DFBLOPUOIWLWAP-LWRJVXEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b54ac680-8646-11ee-8ea2-6379debe40d6.jpg "2D Structure of methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.5300 | 53.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5660 | 56.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7845 | 78.45% |
| OATP1B3 inhibitior | + | 0.8983 | 89.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein substrate | + | 0.5200 | 52.00% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | + | 0.5679 | 56.79% |
| CYP2C9 inhibition | - | 0.6879 | 68.79% |
| CYP2C19 inhibition | - | 0.5507 | 55.07% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | + | 0.5755 | 57.55% |
| CYP2C8 inhibition | + | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.5104 | 51.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.9628 | 96.28% |
| Skin irritation | - | 0.6574 | 65.74% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9350 | 93.50% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6159 | 61.59% |
| skin sensitisation | - | 0.7805 | 78.05% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7694 | 76.94% |
| Acute Oral Toxicity (c) | III | 0.4750 | 47.50% |
| Estrogen receptor binding | + | 0.6884 | 68.84% |
| Androgen receptor binding | - | 0.5547 | 55.47% |
| Thyroid receptor binding | + | 0.5738 | 57.38% |
| Glucocorticoid receptor binding | + | 0.7305 | 73.05% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.65% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.60% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.73% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.05% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.93% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.23% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.97% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.54% | 95.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.46% | 94.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.64% | 96.47% |
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 | 163027981 |
| LOTUS | LTS0033195 |
| wikiData | Q104977713 |