4-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylic acid
| Internal ID | 097ae4e4-bda3-4328-abe2-f49b090c8d7c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2=C(O1)C=CC(=C2)CC3=C(C(OC3=O)(C(=O)O)O)C4=CC=C(C=C4)O)C |
| SMILES (Isomeric) | CC1(CCC2=C(O1)C=CC(=C2)CC3=C(C(OC3=O)(C(=O)O)O)C4=CC=C(C=C4)O)C |
| InChI | InChI=1S/C23H22O7/c1-22(2)10-9-15-11-13(3-8-18(15)29-22)12-17-19(14-4-6-16(24)7-5-14)23(28,21(26)27)30-20(17)25/h3-8,11,24,28H,9-10,12H2,1-2H3,(H,26,27) |
| InChI Key | MVHXVQPFCOSYOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O7 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4b24d230-850d-11ee-9881-f34adeb8a906.jpg "2D Structure of 4-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9488 | 94.88% |
| Caco-2 | - | 0.7876 | 78.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8701 | 87.01% |
| OATP2B1 inhibitior | - | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.8501 | 85.01% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9091 | 90.91% |
| P-glycoprotein inhibitior | - | 0.4667 | 46.67% |
| P-glycoprotein substrate | - | 0.6963 | 69.63% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.7410 | 74.10% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6118 | 61.18% |
| CYP2D6 inhibition | - | 0.8536 | 85.36% |
| CYP1A2 inhibition | - | 0.6976 | 69.76% |
| CYP2C8 inhibition | + | 0.7540 | 75.40% |
| CYP inhibitory promiscuity | - | 0.6876 | 68.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4892 | 48.92% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7942 | 79.42% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9015 | 90.15% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7576 | 75.76% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5601 | 56.01% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4577 | 45.77% |
| Acute Oral Toxicity (c) | I | 0.6106 | 61.06% |
| Estrogen receptor binding | + | 0.8875 | 88.75% |
| Androgen receptor binding | + | 0.8150 | 81.50% |
| Thyroid receptor binding | + | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | + | 0.7225 | 72.25% |
| Aromatase binding | + | 0.6970 | 69.70% |
| PPAR gamma | + | 0.7733 | 77.33% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.39% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.98% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.85% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.76% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.19% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.63% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.27% | 99.17% |
| CHEMBL1944 | P08473 | Neprilysin | 82.33% | 92.63% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.57% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.75% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162903672 |
| LOTUS | LTS0253523 |
| wikiData | Q104172095 |