5-(1,4-dihydroxycyclohexyl)-1,2-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-4-one
| Internal ID | 0f58f70c-e1d1-452b-bfe9-a78a1f26122d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-(1,4-dihydroxycyclohexyl)-1,2-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-4-one |
| SMILES (Canonical) | CCC(C)CC(C)C=C(C)C=CC=CC(=O)C1=C(N(C=C(C1=O)C2(CCC(CC2)O)O)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(N(C=C(C1=O)C2(CCC(CC2)O)O)O)O |
| InChI | InChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,31-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20?,26?/m1/s1 |
| InChI Key | YQVXGTAORKREFZ-ZUOACUPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO6 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-(1,4-dihydroxycyclohexyl)-1,2-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/c96abb60-83e7-11ee-bcd5-33912a3115a0.jpg "2D Structure of 5-(1,4-dihydroxycyclohexyl)-1,2-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.7658 | 76.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6294 | 62.94% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.7283 | 72.83% |
| P-glycoprotein inhibitior | - | 0.4574 | 45.74% |
| P-glycoprotein substrate | + | 0.6455 | 64.55% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.6163 | 61.63% |
| CYP2C9 inhibition | - | 0.7033 | 70.33% |
| CYP2C19 inhibition | - | 0.6536 | 65.36% |
| CYP2D6 inhibition | - | 0.8634 | 86.34% |
| CYP1A2 inhibition | - | 0.6423 | 64.23% |
| CYP2C8 inhibition | - | 0.6461 | 64.61% |
| CYP inhibitory promiscuity | - | 0.7655 | 76.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3784 | 37.84% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8303 | 83.03% |
| Nephrotoxicity | - | 0.7289 | 72.89% |
| Acute Oral Toxicity (c) | III | 0.5721 | 57.21% |
| Estrogen receptor binding | + | 0.6650 | 66.50% |
| Androgen receptor binding | + | 0.6556 | 65.56% |
| Thyroid receptor binding | + | 0.5948 | 59.48% |
| Glucocorticoid receptor binding | + | 0.7193 | 71.93% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.6164 | 61.64% |
| Honey bee toxicity | - | 0.8380 | 83.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 | 98.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.76% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.22% | 94.75% |
| CHEMBL268 | P43235 | Cathepsin K | 83.58% | 96.85% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.10% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.04% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.84% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.79% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.15% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5282112 |
| LOTUS | LTS0192317 |
| wikiData | Q105352614 |