(5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylene]-4-methyl-tetrahydrofuran-2-one
| Internal ID | 94c56455-913b-4ba9-8e4f-781e05574b6f |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylidene]-4-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O4/c1-14(2)4-7-17-8-9-18(13-20(17)25)22-15(3)21(27-23(22)26)12-16-5-10-19(24)11-6-16/h4-6,8-13,15,22,24-25H,7H2,1-3H3/b21-12- |
| InChI Key | INWBNVWKWLOEKI-MTJSOVHGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H24O4 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:198826 |
| (5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylene]-4-methyl-tetrahydrofuran-2-one |
| (5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylidene]-4-methyloxolan-2-one |
| (z)-3-[3-hydroxy-4-(3-methyl-but-2-enyl) phenyl]-5-(4-hydroxybenzylidene)-4-methyl-dihydrofuran-2(3h)-one |
![2D Structure of (5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylene]-4-methyl-tetrahydrofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ebdf2150-85e2-11ee-899f-218e74240bdb.jpg "2D Structure of (5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylene]-4-methyl-tetrahydrofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.6128 | 61.28% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8726 | 87.26% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.8336 | 83.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein inhibitior | + | 0.6602 | 66.02% |
| P-glycoprotein substrate | - | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | + | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.6073 | 60.73% |
| CYP2C9 inhibition | + | 0.8982 | 89.82% |
| CYP2C19 inhibition | + | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.8013 | 80.13% |
| CYP1A2 inhibition | + | 0.7750 | 77.50% |
| CYP2C8 inhibition | + | 0.4942 | 49.42% |
| CYP inhibitory promiscuity | + | 0.9524 | 95.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8435 | 84.35% |
| Carcinogenicity (trinary) | Non-required | 0.4872 | 48.72% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.6581 | 65.81% |
| Skin irritation | - | 0.7810 | 78.10% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7740 | 77.40% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6977 | 69.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5605 | 56.05% |
| Acute Oral Toxicity (c) | III | 0.6587 | 65.87% |
| Estrogen receptor binding | + | 0.8676 | 86.76% |
| Androgen receptor binding | + | 0.7728 | 77.28% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.8381 | 83.81% |
| Aromatase binding | + | 0.6927 | 69.27% |
| PPAR gamma | + | 0.7502 | 75.02% |
| Honey bee toxicity | - | 0.8152 | 81.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 99.44% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.27% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.59% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.83% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.42% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.89% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.74% | 99.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.95% | 91.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.39% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 86573854 |
| LOTUS | LTS0153148 |
| wikiData | Q75063295 |