12-[3-Bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2,6,10-trimethyldodeca-2,10-dien-5-one
| Internal ID | c10659ed-7f3a-447e-af18-44c4d401ef5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 12-[3-bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2,6,10-trimethyldodeca-2,10-dien-5-one |
| SMILES (Canonical) | CC(CCCC(=CCC1=CC(=C(C(=C1CCN(C)C)Br)OC)O)C)C(=O)CC=C(C)C |
| SMILES (Isomeric) | CC(CCCC(=CCC1=CC(=C(C(=C1CCN(C)C)Br)OC)O)C)C(=O)CC=C(C)C |
| InChI | InChI=1S/C26H40BrNO3/c1-18(2)11-14-23(29)20(4)10-8-9-19(3)12-13-21-17-24(30)26(31-7)25(27)22(21)15-16-28(5)6/h11-12,17,20,30H,8-10,13-16H2,1-7H3 |
| InChI Key | MCJUHWIUSVIZNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40BrNO3 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 493.21916 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 12-[3-Bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2,6,10-trimethyldodeca-2,10-dien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/edb3e550-85de-11ee-84df-696960276389.jpg "2D Structure of 12-[3-Bromo-2-[2-(dimethylamino)ethyl]-5-hydroxy-4-methoxyphenyl]-2,6,10-trimethyldodeca-2,10-dien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.6474 | 64.74% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8632 | 86.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8298 | 82.98% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.7381 | 73.81% |
| P-glycoprotein substrate | - | 0.5636 | 56.36% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.5799 | 57.99% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.7137 | 71.37% |
| CYP2C19 inhibition | - | 0.7242 | 72.42% |
| CYP2D6 inhibition | - | 0.5703 | 57.03% |
| CYP1A2 inhibition | + | 0.5268 | 52.68% |
| CYP2C8 inhibition | - | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.7104 | 71.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6719 | 67.19% |
| Carcinogenicity (trinary) | Non-required | 0.6377 | 63.77% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8087 | 80.87% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7635 | 76.35% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9586 | 95.86% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.6676 | 66.76% |
| Androgen receptor binding | + | 0.6207 | 62.07% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.6271 | 62.71% |
| Aromatase binding | + | 0.5826 | 58.26% |
| PPAR gamma | + | 0.6392 | 63.92% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 99.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.81% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 93.06% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.47% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.36% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.39% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.88% | 96.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.01% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.27% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.28% | 94.75% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 81.48% | 89.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85116548 |
| LOTUS | LTS0119226 |
| wikiData | Q105161261 |