4-Hydroxy-3,5-dimethyl-6-[3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one
| Internal ID | e1ae4977-9f92-4409-abb6-aa81e4c8c7c1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 4-hydroxy-3,5-dimethyl-6-[3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C=CC=CC(=CCC2=C(C(=C(C(=O)O2)C)O)C)C)CC=C |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C=CC=CC(=CCC2=C(C(=C(C(=O)O2)C)O)C)C)CC=C |
| InChI | InChI=1S/C25H28O3/c1-6-9-22-16-18(3)12-14-21(22)11-8-7-10-17(2)13-15-23-19(4)24(26)20(5)25(27)28-23/h6-8,10-14,16,26H,1,9,15H2,2-5H3 |
| InChI Key | AJMZNTNWNUXQMW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O3 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-3,5-dimethyl-6-[3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-35-dimethyl-6-3-methyl-7-4-methyl-2-prop-2-enylphenylhepta-246-trienylpyran-2-one.jpg "2D Structure of 4-Hydroxy-3,5-dimethyl-6-[3-methyl-7-(4-methyl-2-prop-2-enylphenyl)hepta-2,4,6-trienyl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.6434 | 64.34% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7847 | 78.47% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.8305 | 83.05% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.5923 | 59.23% |
| CYP2C9 substrate | + | 0.6577 | 65.77% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.6071 | 60.71% |
| CYP2C9 inhibition | - | 0.5764 | 57.64% |
| CYP2C19 inhibition | + | 0.7444 | 74.44% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.5835 | 58.35% |
| CYP2C8 inhibition | + | 0.5578 | 55.78% |
| CYP inhibitory promiscuity | + | 0.6764 | 67.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8751 | 87.51% |
| Carcinogenicity (trinary) | Non-required | 0.6639 | 66.39% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8829 | 88.29% |
| Skin irritation | - | 0.6547 | 65.47% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9528 | 95.28% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6368 | 63.68% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4533 | 45.33% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.9160 | 91.60% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | + | 0.7751 | 77.51% |
| Glucocorticoid receptor binding | + | 0.8061 | 80.61% |
| Aromatase binding | + | 0.7924 | 79.24% |
| PPAR gamma | + | 0.8970 | 89.70% |
| Honey bee toxicity | - | 0.8555 | 85.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 99.13% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.80% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.70% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.59% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.50% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.56% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.60% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.71% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.28% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.10% | 90.93% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.03% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76217101 |
| LOTUS | LTS0149693 |
| wikiData | Q103816177 |