5-[1,6-Dihydroxy-4-oxo-3-(2,4,6,8-tetramethylnona-2,7-dienoylamino)cyclohex-2-en-1-yl]pentanoic acid
| Internal ID | 24b8c8ac-3b60-48b0-8136-1ed712c4ef99 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 5-[1,6-dihydroxy-4-oxo-3-(2,4,6,8-tetramethylnona-2,7-dienoylamino)cyclohex-2-en-1-yl]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO6/c1-15(2)10-16(3)11-17(4)12-18(5)23(30)25-19-14-24(31,21(27)13-20(19)26)9-7-6-8-22(28)29/h10,12,14,16-17,21,27,31H,6-9,11,13H2,1-5H3,(H,25,30)(H,28,29) |
| InChI Key | LZFIRHDCWUBDFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO6 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 5-[1,6-Dihydroxy-4-oxo-3-(2,4,6,8-tetramethylnona-2,7-dienoylamino)cyclohex-2-en-1-yl]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-16-dihydroxy-4-oxo-3-2468-tetramethylnona-27-dienoylaminocyclohex-2-en-1-ylpentanoic-acid.jpg "2D Structure of 5-[1,6-Dihydroxy-4-oxo-3-(2,4,6,8-tetramethylnona-2,7-dienoylamino)cyclohex-2-en-1-yl]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5805 | 58.05% |
| Caco-2 | - | 0.7163 | 71.63% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9216 | 92.16% |
| P-glycoprotein inhibitior | - | 0.4719 | 47.19% |
| P-glycoprotein substrate | - | 0.5236 | 52.36% |
| CYP3A4 substrate | + | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.8034 | 80.34% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8796 | 87.96% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | - | 0.8745 | 87.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7280 | 72.80% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | III | 0.5961 | 59.61% |
| Estrogen receptor binding | + | 0.7253 | 72.53% |
| Androgen receptor binding | + | 0.5341 | 53.41% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.7375 | 73.75% |
| Aromatase binding | + | 0.6736 | 67.36% |
| PPAR gamma | + | 0.6956 | 69.56% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.24% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.73% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.43% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.58% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.56% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.85% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.13% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.37% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.16% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162891947 |
| LOTUS | LTS0225822 |
| wikiData | Q104171482 |