6-(2-Hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
| Internal ID | 79e05eae-bd94-42e1-b620-d716d4b44e02 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O5/c1-19(9-10-21-17-23(33-7)16-20(2)25(21)31)15-22(29)18-27(5)12-8-13-28(27,6)24(30)11-14-26(3,4)32/h9,16-17,31-32H,8,10-15,18H2,1-7H3 |
| InChI Key | CBINKYHDZAVWSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 6-(2-Hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/77694680-862e-11ee-aef0-b9a5854ecb0b.jpg "2D Structure of 6-(2-Hydroxy-5-methoxy-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 | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.5607 | 56.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8820 | 88.20% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8315 | 83.15% |
| OATP1B3 inhibitior | + | 0.8743 | 87.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.5835 | 58.35% |
| P-glycoprotein substrate | - | 0.5855 | 58.55% |
| CYP3A4 substrate | + | 0.6538 | 65.38% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.7361 | 73.61% |
| CYP3A4 inhibition | - | 0.6189 | 61.89% |
| CYP2C9 inhibition | - | 0.5539 | 55.39% |
| CYP2C19 inhibition | - | 0.6540 | 65.40% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.5930 | 59.30% |
| CYP2C8 inhibition | + | 0.6925 | 69.25% |
| CYP inhibitory promiscuity | - | 0.8058 | 80.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.6899 | 68.99% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8687 | 86.87% |
| Skin irritation | - | 0.7042 | 70.42% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6596 | 65.96% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5317 | 53.17% |
| skin sensitisation | - | 0.6797 | 67.97% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8555 | 85.55% |
| Acute Oral Toxicity (c) | III | 0.3584 | 35.84% |
| Estrogen receptor binding | + | 0.7619 | 76.19% |
| Androgen receptor binding | + | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.7147 | 71.47% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.7567 | 75.67% |
| PPAR gamma | + | 0.6837 | 68.37% |
| Honey bee toxicity | - | 0.8263 | 82.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 99.61% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.84% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.27% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.15% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.50% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.48% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.49% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.88% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.85% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 85.17% | 94.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.67% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.97% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.35% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.84% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.70% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.04% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72726493 |
| LOTUS | LTS0033035 |
| wikiData | Q104952388 |