(1R,2Z,5E,9R)-2,6-dimethyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1-carboxylic acid
| Internal ID | cf020aad-cd7b-4a85-b7c4-0efced773d94 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | (1R,2Z,5E,9R)-2,6-dimethyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1-carboxylic acid |
| SMILES (Canonical) | CC1=CCC=C(C(C(CC1)C(C)CCC=C(C)C)C(=O)O)C |
| SMILES (Isomeric) | C/C/1=C\C/C=C(\[C@@H]([C@H](CC1)[C@H](C)CCC=C(C)C)C(=O)O)/C |
| InChI | InChI=1S/C20H32O2/c1-14(2)8-6-10-16(4)18-13-12-15(3)9-7-11-17(5)19(18)20(21)22/h8-9,11,16,18-19H,6-7,10,12-13H2,1-5H3,(H,21,22)/b15-9+,17-11-/t16-,18-,19+/m1/s1 |
| InChI Key | XPAGMIJIEJRZEQ-OFBRWNTOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1R,2Z,5E,9R)-2,6-dimethyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1r2z5e9r-26-dimethyl-9-2r-6-methylhept-5-en-2-ylcyclonona-25-diene-1-carboxylic-acid.jpg "2D Structure of (1R,2Z,5E,9R)-2,6-dimethyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.9562 | 95.62% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4952 | 49.52% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.7979 | 79.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7603 | 76.03% |
| P-glycoprotein inhibitior | - | 0.6308 | 63.08% |
| P-glycoprotein substrate | - | 0.8440 | 84.40% |
| CYP3A4 substrate | + | 0.5213 | 52.13% |
| CYP2C9 substrate | + | 0.6882 | 68.82% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.9132 | 91.32% |
| CYP2C9 inhibition | - | 0.8160 | 81.60% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.6935 | 69.35% |
| CYP2C8 inhibition | - | 0.9275 | 92.75% |
| CYP inhibitory promiscuity | - | 0.7877 | 78.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.8671 | 86.71% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | + | 0.6106 | 61.06% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7614 | 76.14% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | + | 0.7960 | 79.60% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5160 | 51.60% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5149 | 51.49% |
| Acute Oral Toxicity (c) | III | 0.6725 | 67.25% |
| Estrogen receptor binding | - | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | - | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | - | 0.5061 | 50.61% |
| Aromatase binding | - | 0.8389 | 83.89% |
| PPAR gamma | + | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 95.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.32% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.10% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.28% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.98% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.30% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.22% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.04% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.29% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163188508 |
| LOTUS | LTS0040261 |
| wikiData | Q105338065 |