[(1S,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
| Internal ID | a705b52e-0c55-41ed-ba91-a962dfca5a49 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1S,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate |
| SMILES (Canonical) | CC1=CCC=C(C(C(C(C1)OC(=O)C)C(C)CCC=C(C)C)C=O)C=O |
| SMILES (Isomeric) | C/C/1=C\C/C=C(\[C@@H]([C@H]([C@H](C1)OC(=O)C)[C@@H](C)CCC=C(C)C)C=O)/C=O |
| InChI | InChI=1S/C22H32O4/c1-15(2)8-6-10-17(4)22-20(14-24)19(13-23)11-7-9-16(3)12-21(22)26-18(5)25/h8-9,11,13-14,17,20-22H,6-7,10,12H2,1-5H3/b16-9+,19-11-/t17-,20-,21-,22+/m0/s1 |
| InChI Key | BRAYWWGCSCTEOS-ZWLOZJGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5304d4f0-8584-11ee-948b-434ecee43419.jpg "2D Structure of [(1S,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8640 | 86.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8401 | 84.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.8731 | 87.31% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8342 | 83.42% |
| P-glycoprotein inhibitior | + | 0.6809 | 68.09% |
| P-glycoprotein substrate | - | 0.6605 | 66.05% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.7152 | 71.52% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.7864 | 78.64% |
| CYP2C8 inhibition | - | 0.8689 | 86.89% |
| CYP inhibitory promiscuity | - | 0.8596 | 85.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8371 | 83.71% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9583 | 95.83% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.6843 | 68.43% |
| Skin corrosion | - | 0.9887 | 98.87% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8169 | 81.69% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5763 | 57.63% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | - | 0.5968 | 59.68% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.4928 | 49.28% |
| Glucocorticoid receptor binding | + | 0.5854 | 58.54% |
| Aromatase binding | - | 0.7147 | 71.47% |
| PPAR gamma | - | 0.5145 | 51.45% |
| Honey bee toxicity | - | 0.8628 | 86.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.92% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.69% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.51% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.02% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.34% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.96% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162851516 |
| LOTUS | LTS0169920 |
| wikiData | Q104944699 |