[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
| Internal ID | 1c81eb3f-60bd-4a25-bf25-563158028ee3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCC=C(C(CC(C1)C(C)CCC=C(C)C)COC(=O)C)C=O |
| SMILES (Isomeric) | C/C/1=C\C/C=C(\[C@@H](C[C@H](C1)[C@H](C)CCC=C(C)C)COC(=O)C)/C=O |
| InChI | InChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-12-17(3)9-7-11-20(14-23)22(13-21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3/b17-9+,20-11-/t18-,21+,22+/m1/s1 |
| InChI Key | FELJXVYIMMZQBA-YCVITYGUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bacebab0-86d4-11ee-826a-17eccf977da2.jpg "2D Structure of [(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8877 | 88.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7974 | 79.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8496 | 84.96% |
| OATP1B3 inhibitior | + | 0.8808 | 88.08% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | + | 0.7625 | 76.25% |
| P-glycoprotein substrate | - | 0.6168 | 61.68% |
| CYP3A4 substrate | + | 0.5959 | 59.59% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.7174 | 71.74% |
| CYP2C19 inhibition | - | 0.7455 | 74.55% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | - | 0.7949 | 79.49% |
| CYP inhibitory promiscuity | - | 0.6528 | 65.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7328 | 73.28% |
| Carcinogenicity (trinary) | Non-required | 0.5239 | 52.39% |
| Eye corrosion | - | 0.8685 | 86.85% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | + | 0.4935 | 49.35% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8502 | 85.02% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5740 | 57.40% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7542 | 75.42% |
| Acute Oral Toxicity (c) | III | 0.5103 | 51.03% |
| Estrogen receptor binding | + | 0.6210 | 62.10% |
| Androgen receptor binding | - | 0.5742 | 57.42% |
| Thyroid receptor binding | - | 0.5134 | 51.34% |
| Glucocorticoid receptor binding | + | 0.6920 | 69.20% |
| Aromatase binding | - | 0.6877 | 68.77% |
| PPAR gamma | - | 0.5567 | 55.67% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.13% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.56% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.18% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163020767 |
| LOTUS | LTS0266584 |
| wikiData | Q104994025 |