(11-Acetyloxy-4-ethenyl-8,15-dihydroxy-4,10-dimethyl-7-oxo-10-tetracyclo[7.5.1.01,6.013,15]pentadeca-5,8-dienyl)methyl 2-methylpropanoate
| Internal ID | c5d7e4ca-e0cd-4f9e-93ca-e3a8a5c34f5c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (11-acetyloxy-4-ethenyl-8,15-dihydroxy-4,10-dimethyl-7-oxo-10-tetracyclo[7.5.1.01,6.013,15]pentadeca-5,8-dienyl)methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1(C(CC2CC34C2(C1=C(C(=O)C3=CC(CC4)(C)C=C)O)O)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)C(=O)OCC1(C(CC2CC34C2(C1=C(C(=O)C3=CC(CC4)(C)C=C)O)O)OC(=O)C)C |
| InChI | InChI=1S/C26H34O7/c1-7-23(5)8-9-25-11-16-10-18(33-15(4)27)24(6,13-32-22(30)14(2)3)21(26(16,25)31)20(29)19(28)17(25)12-23/h7,12,14,16,18,29,31H,1,8-11,13H2,2-6H3 |
| InChI Key | LRSDIYKTWBQBDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (11-Acetyloxy-4-ethenyl-8,15-dihydroxy-4,10-dimethyl-7-oxo-10-tetracyclo[7.5.1.01,6.013,15]pentadeca-5,8-dienyl)methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/912be3e0-8588-11ee-bc88-4559ad7d2259.jpg "2D Structure of (11-Acetyloxy-4-ethenyl-8,15-dihydroxy-4,10-dimethyl-7-oxo-10-tetracyclo[7.5.1.01,6.013,15]pentadeca-5,8-dienyl)methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.5574 | 55.74% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8905 | 89.05% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | - | 0.3523 | 35.23% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5983 | 59.83% |
| BSEP inhibitior | + | 0.9018 | 90.18% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.8095 | 80.95% |
| CYP2C9 inhibition | - | 0.7319 | 73.19% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8239 | 82.39% |
| CYP2C8 inhibition | + | 0.5352 | 53.52% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8818 | 88.18% |
| Skin irritation | - | 0.5388 | 53.88% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5302 | 53.02% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5067 | 50.67% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.7089 | 70.89% |
| Estrogen receptor binding | + | 0.8353 | 83.53% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.6361 | 63.61% |
| Glucocorticoid receptor binding | + | 0.7756 | 77.56% |
| Aromatase binding | + | 0.7353 | 73.53% |
| PPAR gamma | + | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.6022 | 60.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.49% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.30% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.83% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.51% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.38% | 94.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.67% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.21% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.38% | 97.50% |
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 | 162902374 |
| LOTUS | LTS0246855 |
| wikiData | Q104171255 |