2-[(2E,5E,7E,11E)-10-hydroxy-3,9,11-trimethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
| Internal ID | d5cb58c7-b3f0-4dee-bbdc-5c20da00f589 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 2-[(2E,5E,7E,11E)-10-hydroxy-3,9,11-trimethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | CC=C(C)C(C(C)C=CC=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O |
| SMILES (Isomeric) | C/C=C(\C)/C(C(C)/C=C/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O |
| InChI | InChI=1S/C24H35NO4/c1-8-17(3)21(26)18(4)13-11-9-10-12-16(2)14-15-20-19(5)22(27)23(28-6)24(25-20)29-7/h8-11,13-14,18,21,26H,12,15H2,1-7H3,(H,25,27)/b10-9+,13-11+,16-14+,17-8+ |
| InChI Key | HVSNZEPHFYYIKC-IHRPKWOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35NO4 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,5E,7E,11E)-10-hydroxy-3,9,11-trimethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/72af7a00-85eb-11ee-84f0-219e43106f4e.jpg "2D Structure of 2-[(2E,5E,7E,11E)-10-hydroxy-3,9,11-trimethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6091 | 60.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5838 | 58.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | + | 0.8325 | 83.25% |
| P-glycoprotein substrate | - | 0.6632 | 66.32% |
| CYP3A4 substrate | + | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.6940 | 69.40% |
| CYP2D6 inhibition | - | 0.8323 | 83.23% |
| CYP1A2 inhibition | - | 0.6152 | 61.52% |
| CYP2C8 inhibition | - | 0.6367 | 63.67% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.7843 | 78.43% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9131 | 91.31% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5050 | 50.50% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7556 | 75.56% |
| Acute Oral Toxicity (c) | III | 0.5732 | 57.32% |
| Estrogen receptor binding | + | 0.7710 | 77.10% |
| Androgen receptor binding | + | 0.5509 | 55.09% |
| Thyroid receptor binding | + | 0.7601 | 76.01% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | + | 0.5349 | 53.49% |
| PPAR gamma | + | 0.7900 | 79.00% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6550 | 65.50% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.46% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.29% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.39% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.14% | 96.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.20% | 92.98% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.40% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.80% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
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 | 10046627 |
| LOTUS | LTS0178147 |
| wikiData | Q77380533 |