3-[(3-Hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione
| Internal ID | 4a4b7298-4aa4-4efe-aa5a-808cc693e22a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O6/c1-22(2)18(24)11-14-9-12(3-8-17(14)28-22)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,23-24H,10-11H2,1-2H3 |
| InChI Key | NESQQMMROWJYSV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[(3-Hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-hydroxy-22-dimethyl-34-dihydrochromen-6-ylmethyl-4-4-hydroxyphenylfuran-25-dione.jpg "2D Structure of 3-[(3-Hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.5679 | 56.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8314 | 83.14% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8001 | 80.01% |
| OATP1B3 inhibitior | + | 0.9007 | 90.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9292 | 92.92% |
| P-glycoprotein inhibitior | - | 0.5310 | 53.10% |
| P-glycoprotein substrate | - | 0.6655 | 66.55% |
| CYP3A4 substrate | + | 0.6335 | 63.35% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8018 | 80.18% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | + | 0.6353 | 63.53% |
| CYP2C19 inhibition | - | 0.5730 | 57.30% |
| CYP2D6 inhibition | - | 0.8461 | 84.61% |
| CYP1A2 inhibition | - | 0.8707 | 87.07% |
| CYP2C8 inhibition | + | 0.7373 | 73.73% |
| CYP inhibitory promiscuity | - | 0.6076 | 60.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4384 | 43.84% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8192 | 81.92% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8361 | 83.61% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7359 | 73.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5357 | 53.57% |
| Acute Oral Toxicity (c) | I | 0.3953 | 39.53% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.8338 | 83.38% |
| Thyroid receptor binding | + | 0.5690 | 56.90% |
| Glucocorticoid receptor binding | + | 0.8038 | 80.38% |
| Aromatase binding | - | 0.5057 | 50.57% |
| PPAR gamma | + | 0.8111 | 81.11% |
| Honey bee toxicity | - | 0.7783 | 77.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.03% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.39% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.52% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.06% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 86.85% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.93% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.76% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.86% | 93.99% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.34% | 95.53% |
| CHEMBL1944 | P08473 | Neprilysin | 81.03% | 92.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.34% | 96.95% |
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 | 71524405 |
| LOTUS | LTS0259011 |
| wikiData | Q77506565 |