(5-Ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl 2-methylpropanoate
| Internal ID | 8fad5032-28ca-4094-9ee8-73bc46047111 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-6-21(4)7-8-24(29)15(11-21)17(26)18(27)19-22(5,12-30-20(28)13(2)3)16(25)9-14-10-23(14,19)24/h6,11,13-14,16,25,27,29H,1,7-10,12H2,2-5H3 |
| InChI Key | IQWZUGZXSQAQHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5-Ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9ae254a0-86ec-11ee-8c0f-f3a3677e3eb0.jpg "2D Structure of (5-Ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl)methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.5575 | 55.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8723 | 87.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.8506 | 85.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6275 | 62.75% |
| BSEP inhibitior | + | 0.9010 | 90.10% |
| P-glycoprotein inhibitior | - | 0.7411 | 74.11% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.5356 | 53.56% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8091 | 80.91% |
| CYP2C8 inhibition | - | 0.6125 | 61.25% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6954 | 69.54% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | + | 0.4926 | 49.26% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6255 | 62.55% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5192 | 51.92% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5759 | 57.59% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.8233 | 82.33% |
| Androgen receptor binding | + | 0.7186 | 71.86% |
| Thyroid receptor binding | + | 0.6398 | 63.98% |
| Glucocorticoid receptor binding | + | 0.8132 | 81.32% |
| Aromatase binding | + | 0.7851 | 78.51% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.6708 | 67.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 | 98.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.44% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.13% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.63% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.38% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.31% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.08% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.74% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.71% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.73% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.18% | 92.88% |
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 | 162815652 |
| LOTUS | LTS0262798 |
| wikiData | Q104169026 |