(2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-2H-furan-5-one
| Internal ID | b9edb778-2b31-4a0c-b396-40477cd3315b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O5/c1-22(2)10-9-15-11-13(3-8-17(15)27-22)12-18-19(20(24)21(25)26-18)14-4-6-16(23)7-5-14/h3-8,11,18,23-24H,9-10,12H2,1-2H3/t18-/m1/s1 |
| InChI Key | HPPVVFOROQZDCU-GOSISDBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-22-dimethyl-34-dihydrochromen-6-ylmethyl-4-hydroxy-3-4-hydroxyphenyl-2h-furan-5-one.jpg "2D Structure of (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.5332 | 53.32% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8524 | 85.24% |
| OATP2B1 inhibitior | - | 0.5778 | 57.78% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7690 | 76.90% |
| P-glycoprotein inhibitior | + | 0.6099 | 60.99% |
| P-glycoprotein substrate | - | 0.6765 | 67.65% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 0.8096 | 80.96% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.6557 | 65.57% |
| CYP2C9 inhibition | - | 0.5143 | 51.43% |
| CYP2C19 inhibition | - | 0.5686 | 56.86% |
| CYP2D6 inhibition | - | 0.7902 | 79.02% |
| CYP1A2 inhibition | - | 0.6186 | 61.86% |
| CYP2C8 inhibition | + | 0.7759 | 77.59% |
| CYP inhibitory promiscuity | + | 0.6115 | 61.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4701 | 47.01% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.4932 | 49.32% |
| Skin irritation | - | 0.6973 | 69.73% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6167 | 61.67% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6976 | 69.76% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | I | 0.6426 | 64.26% |
| Estrogen receptor binding | + | 0.8946 | 89.46% |
| Androgen receptor binding | + | 0.8081 | 80.81% |
| Thyroid receptor binding | + | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.7682 | 76.82% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.8247 | 82.47% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 98.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.17% | 99.35% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.63% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.32% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.70% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.35% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.09% | 91.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.04% | 97.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.56% | 93.40% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.41% | 97.50% |
| CHEMBL1944 | P08473 | Neprilysin | 84.21% | 92.63% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.40% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.64% | 93.99% |
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 | 163076780 |
| LOTUS | LTS0262077 |
| wikiData | Q105031808 |