5-Ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid
| Internal ID | 5a97ba6e-5abb-4150-baec-3b8534a8d301 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2CC23C1=C(C(=O)C4=CC(CC(=O)C34O)(C)C=C)O)C(=O)O |
| SMILES (Isomeric) | CC1(CCC2CC23C1=C(C(=O)C4=CC(CC(=O)C34O)(C)C=C)O)C(=O)O |
| InChI | InChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25) |
| InChI Key | XKJPVKHJPNQLKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/58337780-858c-11ee-af96-c55816416d50.jpg "2D Structure of 5-Ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.5247 | 52.47% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.8028 | 80.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5287 | 52.87% |
| BSEP inhibitior | - | 0.4891 | 48.91% |
| P-glycoprotein inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | - | 0.8054 | 80.54% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.9079 | 90.79% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.6532 | 65.32% |
| CYP2C8 inhibition | - | 0.6001 | 60.01% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | + | 0.5356 | 53.56% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7029 | 70.29% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5215 | 52.15% |
| skin sensitisation | - | 0.7385 | 73.85% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.4265 | 42.65% |
| Estrogen receptor binding | - | 0.5249 | 52.49% |
| Androgen receptor binding | + | 0.6180 | 61.80% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.6988 | 69.88% |
| Aromatase binding | + | 0.6539 | 65.39% |
| PPAR gamma | - | 0.5119 | 51.19% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 94.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.99% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.80% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.34% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.98% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.79% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.58% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.31% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.95% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72830029 |
| LOTUS | LTS0213901 |
| wikiData | Q104201073 |