[(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] acetate
| Internal ID | 2c09175d-6bc4-4e5b-9251-a6da11c00cb8 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-13-6-7-16-8-9-20-18(26-15(3)23)27-21(25,12-14(2)11-17(24)10-13)22(20,28-20)19(16,4)5/h11,16-18,24-25H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,18+,20-,21-,22-/m1/s1 |
| InChI Key | CMJANKGYCHNBQY-SBJOWSEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/dd5538e0-2624-11ee-a1d3-8376a38345f2.jpg "2D Structure of [(1S,2R,4R,6E,8S,13R,15R)-4,8-dihydroxy-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9666 | 96.66% |
| Caco-2 | + | 0.4933 | 49.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6651 | 66.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6246 | 62.46% |
| P-glycoprotein inhibitior | - | 0.6270 | 62.70% |
| P-glycoprotein substrate | - | 0.6684 | 66.84% |
| CYP3A4 substrate | + | 0.6943 | 69.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.6908 | 69.08% |
| CYP2C9 inhibition | - | 0.7731 | 77.31% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.6695 | 66.95% |
| CYP2C8 inhibition | + | 0.4940 | 49.40% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8724 | 87.24% |
| Skin irritation | - | 0.5508 | 55.08% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5504 | 55.04% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7637 | 76.37% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7563 | 75.63% |
| Acute Oral Toxicity (c) | I | 0.3347 | 33.47% |
| Estrogen receptor binding | + | 0.7814 | 78.14% |
| Androgen receptor binding | + | 0.6653 | 66.53% |
| Thyroid receptor binding | + | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | + | 0.7626 | 76.26% |
| Aromatase binding | + | 0.7604 | 76.04% |
| PPAR gamma | + | 0.6676 | 66.76% |
| Honey bee toxicity | - | 0.7604 | 76.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 96.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.30% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.04% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.68% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.54% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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