[(1S,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
| Internal ID | 6f4b6b4e-f90b-4fdf-8a68-5fa9c2d4c86a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1S,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCC=C(C(C(C(C1)O)C(C)CCC=C(C)C)COC(=O)C)C=O |
| SMILES (Isomeric) | CC1=CCC=C([C@H]([C@@H]([C@@H](C1)O)[C@H](C)CCC=C(C)C)COC(=O)C)C=O |
| InChI | InChI=1S/C22H34O4/c1-15(2)8-6-10-17(4)22-20(14-26-18(5)24)19(13-23)11-7-9-16(3)12-21(22)25/h8-9,11,13,17,20-22,25H,6-7,10,12,14H2,1-5H3/t17-,20-,21-,22+/m1/s1 |
| InChI Key | SYFAUKOFHTVEDD-CIQXWFTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/950dd110-84d9-11ee-828b-03820dfbd776.jpg "2D Structure of [(1S,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.8437 | 84.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8958 | 89.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | + | 0.6543 | 65.43% |
| P-glycoprotein substrate | - | 0.6701 | 67.01% |
| CYP3A4 substrate | + | 0.5766 | 57.66% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | - | 0.6545 | 65.45% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.8362 | 83.62% |
| CYP2D6 inhibition | - | 0.8367 | 83.67% |
| CYP1A2 inhibition | - | 0.6422 | 64.22% |
| CYP2C8 inhibition | - | 0.8585 | 85.85% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.7362 | 73.62% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.6040 | 60.40% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | - | 0.7478 | 74.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7054 | 70.54% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.6581 | 65.81% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6572 | 65.72% |
| Acute Oral Toxicity (c) | III | 0.6708 | 67.08% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5353 | 53.53% |
| Thyroid receptor binding | + | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.6685 | 66.85% |
| Aromatase binding | - | 0.7488 | 74.88% |
| PPAR gamma | - | 0.5675 | 56.75% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 97.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.82% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.57% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.76% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.13% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.10% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.39% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.15% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185661 |
| LOTUS | LTS0147464 |
| wikiData | Q103816422 |