Methyl 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
| Internal ID | 93ff44d0-efcd-4d69-a868-5e5e1c72ef42 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | methyl 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CC1(CCC2=C(O1)C=CC(=C2)CC3=C(C(OC3=O)(C(=O)OC)O)C4=CC=C(C=C4)O)C |
| SMILES (Isomeric) | CC1(CCC2=C(O1)C=CC(=C2)CC3=C(C(OC3=O)(C(=O)OC)O)C4=CC=C(C=C4)O)C |
| InChI | InChI=1S/C24H24O7/c1-23(2)11-10-16-12-14(4-9-19(16)30-23)13-18-20(15-5-7-17(25)8-6-15)24(28,22(27)29-3)31-21(18)26/h4-9,12,25,28H,10-11,13H2,1-3H3 |
| InChI Key | DNBNVVOFWIDXAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O7 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f26e5860-86c3-11ee-b527-ff12a79c3769.jpg "2D Structure of Methyl 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.5567 | 55.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8395 | 83.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | - | 0.2627 | 26.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9609 | 96.09% |
| P-glycoprotein inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein substrate | - | 0.6206 | 62.06% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.6478 | 64.78% |
| CYP2C9 inhibition | - | 0.5892 | 58.92% |
| CYP2C19 inhibition | - | 0.6364 | 63.64% |
| CYP2D6 inhibition | - | 0.8484 | 84.84% |
| CYP1A2 inhibition | - | 0.7208 | 72.08% |
| CYP2C8 inhibition | + | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | + | 0.5477 | 54.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4345 | 43.45% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6409 | 64.09% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | I | 0.6979 | 69.79% |
| Estrogen receptor binding | + | 0.9004 | 90.04% |
| Androgen receptor binding | + | 0.8270 | 82.70% |
| Thyroid receptor binding | + | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | + | 0.8066 | 80.66% |
| Aromatase binding | + | 0.6919 | 69.19% |
| PPAR gamma | + | 0.6860 | 68.60% |
| Honey bee toxicity | - | 0.6918 | 69.18% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 99.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.44% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.10% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.67% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.02% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.97% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.56% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.90% | 95.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 86.64% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.44% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.26% | 97.28% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.45% | 90.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.68% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162855653 |
| LOTUS | LTS0016959 |
| wikiData | Q103818536 |