6-(2,5-Dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
| Internal ID | d18cd692-ff41-4c86-92f5-0deb3a0a4dc2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O5/c1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h10,17-18,32H,9,11-16,19H2,1-8H3 |
| InChI Key | ZAEYFHBJMBJVHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 6-(2,5-Dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/173c32c0-813e-11ee-94ed-ed0fed427e98.jpg "2D Structure of 6-(2,5-Dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8897 | 88.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.8821 | 88.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9910 | 99.10% |
| P-glycoprotein inhibitior | + | 0.7069 | 70.69% |
| P-glycoprotein substrate | - | 0.6211 | 62.11% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7389 | 73.89% |
| CYP3A4 inhibition | - | 0.6318 | 63.18% |
| CYP2C9 inhibition | - | 0.5800 | 58.00% |
| CYP2C19 inhibition | - | 0.6328 | 63.28% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.6628 | 66.28% |
| CYP2C8 inhibition | + | 0.6190 | 61.90% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.6871 | 68.71% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.6658 | 66.58% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7186 | 71.86% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5442 | 54.42% |
| skin sensitisation | - | 0.6937 | 69.37% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.4392 | 43.92% |
| Estrogen receptor binding | + | 0.7313 | 73.13% |
| Androgen receptor binding | + | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.7528 | 75.28% |
| Aromatase binding | + | 0.7765 | 77.65% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 99.19% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.29% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.43% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.12% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.34% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.91% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.40% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.13% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.67% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.44% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.10% | 85.14% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 84.05% | 94.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.96% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 83.66% | 89.76% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.64% | 91.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.06% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.02% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.68% | 96.77% |
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compound!
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| PubChem | 596561 |
| LOTUS | LTS0108986 |
| wikiData | Q105369837 |