(R)-4-((2,2-dimethylchroman-6-yl)methyl)-3-(4-hydroxyphenyl)-5-methoxyfuran-2(5H)-one
| Internal ID | ec27166a-0eec-4f4b-b14d-14d57da41871 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (2R)-3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one |
| SMILES (Canonical) | CC1(CCC2=C(O1)C=CC(=C2)CC3=C(C(=O)OC3OC)C4=CC=C(C=C4)O)C |
| SMILES (Isomeric) | CC1(CCC2=C(O1)C=CC(=C2)CC3=C(C(=O)O[C@H]3OC)C4=CC=C(C=C4)O)C |
| InChI | InChI=1S/C23H24O5/c1-23(2)11-10-16-12-14(4-9-19(16)28-23)13-18-20(21(25)27-22(18)26-3)15-5-7-17(24)8-6-15/h4-9,12,22,24H,10-11,13H2,1-3H3/t22-/m1/s1 |
| InChI Key | ROKYRSDVVZPKIE-JOCHJYFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O5 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.6257 | 62.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8239 | 82.39% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | - | 0.3473 | 34.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.7957 | 79.57% |
| P-glycoprotein substrate | - | 0.6974 | 69.74% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | + | 0.5343 | 53.43% |
| CYP2C9 inhibition | - | 0.5443 | 54.43% |
| CYP2C19 inhibition | - | 0.5573 | 55.73% |
| CYP2D6 inhibition | - | 0.8763 | 87.63% |
| CYP1A2 inhibition | - | 0.7195 | 71.95% |
| CYP2C8 inhibition | + | 0.7455 | 74.55% |
| CYP inhibitory promiscuity | + | 0.5261 | 52.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5191 | 51.91% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.7606 | 76.06% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6385 | 63.85% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5103 | 51.03% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5505 | 55.05% |
| Acute Oral Toxicity (c) | I | 0.4845 | 48.45% |
| Estrogen receptor binding | + | 0.9139 | 91.39% |
| Androgen receptor binding | + | 0.8679 | 86.79% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.8624 | 86.24% |
| Aromatase binding | + | 0.6178 | 61.78% |
| PPAR gamma | + | 0.7859 | 78.59% |
| Honey bee toxicity | - | 0.6376 | 63.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 98.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.67% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.07% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.88% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.53% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.29% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.21% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.01% | 95.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.50% | 93.40% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 88.89% | 97.50% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.15% | 98.35% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.40% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.40% | 97.14% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.99% | 95.53% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.21% | 97.28% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.32% | 95.78% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.01% | 99.35% |
| CHEMBL1944 | P08473 | Neprilysin | 81.79% | 92.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.32% | 89.00% |
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 | 139590245 |
| LOTUS | LTS0117746 |
| wikiData | Q105242288 |