(1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
| Internal ID | 30148b10-16f8-4232-b5ba-d594ca59d670 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione |
| SMILES (Canonical) | CC1=CCCC(=O)C2C(C(C1)OC2=O)C(C)CCC=C(C)C |
| SMILES (Isomeric) | C/C/1=C\CCC(=O)[C@H]2[C@@H]([C@@H](C1)OC2=O)[C@@H](C)CCC=C(C)C |
| InChI | InChI=1S/C19H28O3/c1-12(2)7-5-9-14(4)17-16-11-13(3)8-6-10-15(20)18(17)19(21)22-16/h7-8,14,16-18H,5-6,9-11H2,1-4H3/b13-8+/t14-,16+,17+,18-/m0/s1 |
| InChI Key | FPYZUFKATBLLIY-NLGPRMJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r5e8r11s-6-methyl-11-2s-6-methylhept-5-en-2-yl-9-oxabicyclo621undec-5-ene-210-dione.jpg "2D Structure of (1R,5E,8R,11S)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.9097 | 90.97% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6029 | 60.29% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7609 | 76.09% |
| P-glycoprotein inhibitior | - | 0.5297 | 52.97% |
| P-glycoprotein substrate | - | 0.7754 | 77.54% |
| CYP3A4 substrate | + | 0.5305 | 53.05% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8239 | 82.39% |
| CYP2C9 inhibition | - | 0.7849 | 78.49% |
| CYP2C19 inhibition | - | 0.6786 | 67.86% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | + | 0.5259 | 52.59% |
| CYP2C8 inhibition | - | 0.9173 | 91.73% |
| CYP inhibitory promiscuity | - | 0.8859 | 88.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | - | 0.8987 | 89.87% |
| Eye irritation | - | 0.7497 | 74.97% |
| Skin irritation | - | 0.5206 | 52.06% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.6691 | 66.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4582 | 45.82% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6285 | 62.85% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7263 | 72.63% |
| Acute Oral Toxicity (c) | III | 0.6233 | 62.33% |
| Estrogen receptor binding | - | 0.6260 | 62.60% |
| Androgen receptor binding | - | 0.5911 | 59.11% |
| Thyroid receptor binding | - | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.6159 | 61.59% |
| Aromatase binding | - | 0.8710 | 87.10% |
| PPAR gamma | - | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.8613 | 86.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.50% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.33% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.84% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.40% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.05% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.55% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.43% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.08% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.48% | 85.14% |
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 | 162913477 |
| LOTUS | LTS0044203 |
| wikiData | Q104999481 |