[(2R)-2-[(1S,3E,6E)-2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
| Internal ID | 4e3e69dc-f378-4310-8bc2-b3cacc29284a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(2R)-2-[(1S,3E,6E)-2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate |
| SMILES (Canonical) | CC1=CCC=C(C(C(CC1)C(CCC=C(C)C)COC(=O)C)C=O)C=O |
| SMILES (Isomeric) | C/C/1=C\C/C=C(\C([C@@H](CC1)[C@@H](CCC=C(C)C)COC(=O)C)C=O)/C=O |
| InChI | InChI=1S/C22H32O4/c1-16(2)7-5-10-20(15-26-18(4)25)21-12-11-17(3)8-6-9-19(13-23)22(21)14-24/h7-9,13-14,20-22H,5-6,10-12,15H2,1-4H3/b17-8+,19-9-/t20-,21-,22?/m0/s1 |
| InChI Key | YQUKFUMDEVAPHO-LIDWTYNDSA-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 | 4.00 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1S,3E,6E)-2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-1s3e6e-23-diformyl-7-methylcyclonona-36-dien-1-yl-6-methylhept-5-enyl-acetate.jpg "2D Structure of [(2R)-2-[(1S,3E,6E)-2,3-diformyl-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.7718 | 77.18% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7908 | 79.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.8825 | 88.25% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | + | 0.6958 | 69.58% |
| P-glycoprotein substrate | - | 0.6430 | 64.30% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.8287 | 82.87% |
| CYP2C9 inhibition | - | 0.7151 | 71.51% |
| CYP2C19 inhibition | - | 0.7804 | 78.04% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.6527 | 65.27% |
| CYP2C8 inhibition | - | 0.8019 | 80.19% |
| CYP inhibitory promiscuity | - | 0.6915 | 69.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7328 | 73.28% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9211 | 92.11% |
| Eye irritation | - | 0.9593 | 95.93% |
| Skin irritation | - | 0.5436 | 54.36% |
| Skin corrosion | - | 0.9877 | 98.77% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7693 | 76.93% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5503 | 55.03% |
| skin sensitisation | + | 0.4852 | 48.52% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6642 | 66.42% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6842 | 68.42% |
| Acute Oral Toxicity (c) | IV | 0.4925 | 49.25% |
| Estrogen receptor binding | + | 0.5835 | 58.35% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | - | 0.5359 | 53.59% |
| Glucocorticoid receptor binding | + | 0.6055 | 60.55% |
| Aromatase binding | - | 0.7496 | 74.96% |
| PPAR gamma | - | 0.5673 | 56.73% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.95% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.82% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.72% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.01% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.13% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.99% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.95% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.06% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.77% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162828695 |
| LOTUS | LTS0206606 |
| wikiData | Q105352580 |