[(1R,2R,4S,6R,8S,9Z,11S)-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
| Internal ID | 58c07d3a-5422-4830-a0ae-bbb9659ec616 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1R,2R,4S,6R,8S,9Z,11S)-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate |
| SMILES (Canonical) | CCC(C)COC1CC2C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)OC(=O)C |
| SMILES (Isomeric) | CC[C@H](C)CO[C@@H]1C[C@H]2[C@H](O2)C[C@@H](/C(=C\[C@H]3[C@@H]1C(=C)C(=O)O3)/C)OC(=O)C |
| InChI | InChI=1S/C21H30O6/c1-6-11(2)10-24-18-9-17-16(26-17)8-15(25-14(5)22)12(3)7-19-20(18)13(4)21(23)27-19/h7,11,15-20H,4,6,8-10H2,1-3,5H3/b12-7-/t11-,15-,16+,17-,18+,19-,20+/m0/s1 |
| InChI Key | BPVCNQNOCXFHEB-NRIOLBJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,6R,8S,9Z,11S)-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/774fd7b0-855d-11ee-87fb-af81b27030ea.jpg "2D Structure of [(1R,2R,4S,6R,8S,9Z,11S)-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5989 | 59.89% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6049 | 60.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6407 | 64.07% |
| P-glycoprotein inhibitior | + | 0.7035 | 70.35% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.6231 | 62.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | + | 0.5421 | 54.21% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | - | 0.6654 | 66.54% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.5427 | 54.27% |
| CYP2C8 inhibition | - | 0.7446 | 74.46% |
| CYP inhibitory promiscuity | - | 0.7927 | 79.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.8397 | 83.97% |
| Skin irritation | - | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3884 | 38.84% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7316 | 73.16% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | III | 0.5595 | 55.95% |
| Estrogen receptor binding | + | 0.7834 | 78.34% |
| Androgen receptor binding | - | 0.5276 | 52.76% |
| Thyroid receptor binding | - | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6237 | 62.37% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.78% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.08% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.26% | 94.66% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.54% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.39% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.19% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978971 |
| LOTUS | LTS0100970 |
| wikiData | Q104944180 |