(12-Acetyloxy-5-ethenyl-6,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadec-2(7)-enyl)methyl 2-methylpropanoate
| Internal ID | ff776cf4-ea5b-4114-8d51-14802c8a2e44 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (12-acetyloxy-5-ethenyl-6,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadec-2(7)-enyl)methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O7/c1-7-24(5)9-8-16-18(22(24)30)19(28)20(29)21-25(6,12-32-23(31)13(2)3)17(33-14(4)27)10-15-11-26(15,16)21/h7,13,15,17,20-22,29-30H,1,8-12H2,2-6H3 |
| InChI Key | YVANLSBUDIGWKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O7 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-5-ethenyl-6,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadec-2(7)-enyl)methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9dbe7860-85a8-11ee-a27b-49c4c5bcf1c2.jpg "2D Structure of (12-Acetyloxy-5-ethenyl-6,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadec-2(7)-enyl)methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.6665 | 66.65% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | - | 0.2309 | 23.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5983 | 59.83% |
| BSEP inhibitior | + | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | - | 0.5175 | 51.75% |
| P-glycoprotein substrate | - | 0.6094 | 60.94% |
| CYP3A4 substrate | + | 0.6819 | 68.19% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8956 | 89.56% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.5599 | 55.99% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.7421 | 74.21% |
| CYP2C8 inhibition | - | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.8852 | 88.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6810 | 68.10% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.5540 | 55.40% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3598 | 35.98% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6608 | 66.08% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.6984 | 69.84% |
| Thyroid receptor binding | + | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.6259 | 62.59% |
| PPAR gamma | + | 0.6935 | 69.35% |
| Honey bee toxicity | - | 0.6460 | 64.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.13% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.98% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.49% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.81% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.78% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.75% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.64% | 97.50% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.89% | 92.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.66% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.56% | 95.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.39% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815649 |
| LOTUS | LTS0273236 |
| wikiData | Q104202116 |