(11-Acetyloxy-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-6,9(16)-dien-10-yl)methyl 2-methylpropanoate
| Internal ID | 628a8b8f-c38a-44eb-9bd9-b4bf5f688b83 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (11-acetyloxy-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-6,9(16)-dien-10-yl)methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O7/c1-7-24(5)8-9-26-17(11-24)21(28)22(29)20-19(26)16(12-32-26)10-18(33-15(4)27)25(20,6)13-31-23(30)14(2)3/h7,14,16,18,28H,1,8-13H2,2-6H3 |
| InChI Key | QUCYOIDEPYFKBP-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) | 99.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (11-Acetyloxy-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-6,9(16)-dien-10-yl)methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1b43ff60-842f-11ee-9f4e-6f339e9e02b4.jpg "2D Structure of (11-Acetyloxy-4-ethenyl-7-hydroxy-4,10-dimethyl-8-oxo-15-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-6,9(16)-dien-10-yl)methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | - | 0.6004 | 60.04% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8588 | 85.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | - | 0.2563 | 25.63% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | + | 0.6315 | 63.15% |
| P-glycoprotein substrate | - | 0.5844 | 58.44% |
| CYP3A4 substrate | + | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.7220 | 72.20% |
| CYP2C9 inhibition | - | 0.5931 | 59.31% |
| CYP2C19 inhibition | - | 0.7659 | 76.59% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.7634 | 76.34% |
| CYP2C8 inhibition | + | 0.4937 | 49.37% |
| CYP inhibitory promiscuity | - | 0.8595 | 85.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5468 | 54.68% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8307 | 83.07% |
| Skin irritation | + | 0.5083 | 50.83% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4553 | 45.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5432 | 54.32% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6613 | 66.13% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.6978 | 69.78% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.8060 | 80.60% |
| Aromatase binding | + | 0.6723 | 67.23% |
| PPAR gamma | + | 0.6942 | 69.42% |
| Honey bee toxicity | - | 0.5271 | 52.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 99.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.83% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.13% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.60% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.41% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.22% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.18% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.65% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.90% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.00% | 90.08% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.81% | 99.35% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.08% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.32% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.39% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
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 | 162852777 |
| LOTUS | LTS0234342 |
| wikiData | Q104196201 |