(12-Acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl propanoate
| Internal ID | c30230de-2f2d-42f0-84f4-b283c48c0179 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (12-acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-6-18(27)31-13-23(5)17(32-14(3)26)10-15-11-24(15)21(23)20(29)19(28)16-12-22(4,7-2)8-9-25(16,24)30/h7,12,15,17,29-30H,2,6,8-11,13H2,1,3-5H3 |
| InChI Key | XQLOOBQPQYOLAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ba2c0ab0-87ce-11ee-aa97-1300f5c1fc08.jpg "2D Structure of (12-Acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.5493 | 54.93% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8200 | 82.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7025 | 70.25% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | - | 0.5110 | 51.10% |
| P-glycoprotein substrate | + | 0.5314 | 53.14% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.5342 | 53.42% |
| CYP2C9 inhibition | - | 0.6627 | 66.27% |
| CYP2C19 inhibition | - | 0.8377 | 83.77% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.8495 | 84.95% |
| CYP2C8 inhibition | + | 0.6265 | 62.65% |
| CYP inhibitory promiscuity | - | 0.8860 | 88.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | + | 0.5910 | 59.10% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4406 | 44.06% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5684 | 56.84% |
| skin sensitisation | - | 0.8875 | 88.75% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5579 | 55.79% |
| Acute Oral Toxicity (c) | III | 0.5428 | 54.28% |
| Estrogen receptor binding | + | 0.8094 | 80.94% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.5818 | 58.18% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.6910 | 69.10% |
| Honey bee toxicity | - | 0.6851 | 68.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.82% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.79% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.92% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.89% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.05% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.37% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.37% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815653 |
| LOTUS | LTS0206272 |
| wikiData | Q104201252 |