Methyl 2-(15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl)acetate
| Internal ID | 84f51a5c-cb2e-4336-9d29-7bf8fa807fe3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | methyl 2-(15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O6/c1-14-8-7-10-23-20(14,3)11-9-15(2)21(23,4)12-16-18(28-23)22(27-6,29-19(16)25)13-17(24)26-5/h15H,1,7-13H2,2-6H3 |
| InChI Key | IFHCIGWAGHBGMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9b992f40-821d-11ee-8261-213f02a3178b.jpg "2D Structure of Methyl 2-(15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.6397 | 63.97% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7517 | 75.17% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | - | 0.2127 | 21.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7921 | 79.21% |
| P-glycoprotein inhibitior | - | 0.4409 | 44.09% |
| P-glycoprotein substrate | - | 0.6297 | 62.97% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.6302 | 63.02% |
| CYP2C9 inhibition | - | 0.9184 | 91.84% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.7857 | 78.57% |
| CYP2C8 inhibition | + | 0.5334 | 53.34% |
| CYP inhibitory promiscuity | - | 0.8458 | 84.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5315 | 53.15% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.7000 | 70.00% |
| Skin irritation | - | 0.5258 | 52.58% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5117 | 51.17% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6975 | 69.75% |
| Acute Oral Toxicity (c) | I | 0.3905 | 39.05% |
| Estrogen receptor binding | + | 0.6269 | 62.69% |
| Androgen receptor binding | + | 0.7024 | 70.24% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | + | 0.7117 | 71.17% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.8343 | 83.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 98.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.68% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.47% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.31% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.94% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.66% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.82% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.62% | 94.33% |
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 | 73837379 |
| LOTUS | LTS0221158 |
| wikiData | Q105112160 |