6-(2-Hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpent-2-enoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
| Internal ID | 453e657a-f490-4358-b98b-789aae8028a0 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpent-2-enoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O5/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/h9,11,14,16-17,31-32H,8,10,12-13,15,18H2,1-7H3 |
| InChI Key | WCMKSEHBJAQIDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-(2-Hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpent-2-enoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/239ff6f0-8560-11ee-9e6e-9d6c8b8ac32a.jpg "2D Structure of 6-(2-Hydroxy-5-methoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpent-2-enoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6003 | 60.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9075 | 90.75% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.8326 | 83.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9893 | 98.93% |
| P-glycoprotein inhibitior | + | 0.6975 | 69.75% |
| P-glycoprotein substrate | - | 0.6165 | 61.65% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | - | 0.5805 | 58.05% |
| CYP2C9 inhibition | - | 0.5213 | 52.13% |
| CYP2C19 inhibition | - | 0.6014 | 60.14% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.5054 | 50.54% |
| CYP2C8 inhibition | + | 0.6805 | 68.05% |
| CYP inhibitory promiscuity | - | 0.7346 | 73.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7671 | 76.71% |
| Carcinogenicity (trinary) | Non-required | 0.6785 | 67.85% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6587 | 65.87% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.6927 | 69.27% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.4492 | 44.92% |
| Estrogen receptor binding | + | 0.8386 | 83.86% |
| Androgen receptor binding | + | 0.7227 | 72.27% |
| Thyroid receptor binding | + | 0.7332 | 73.32% |
| Glucocorticoid receptor binding | + | 0.7550 | 75.50% |
| Aromatase binding | + | 0.7290 | 72.90% |
| PPAR gamma | + | 0.7393 | 73.93% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.72% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.22% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.63% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.42% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.82% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 87.20% | 94.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.33% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.22% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.80% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.79% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.70% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.75% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837256 |
| LOTUS | LTS0158948 |
| wikiData | Q105301882 |