(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
| Internal ID | f8246b54-974e-4064-bb5c-8f4b2cd76df8 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | (2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)16-11-18(25(3,4)29)30-23(16)20-15(12-19(27)31-24(20)21)14-8-6-5-7-9-14/h5-9,12-13,18,28-29H,10-11H2,1-4H3/t18-/m1/s1 |
| InChI Key | XQVNGPCRGYMCIR-GOSISDBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/0bae80a0-8459-11ee-a811-ed135ad99f51.jpg "2D Structure of (2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.5596 | 55.96% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8087 | 80.87% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.7980 | 79.80% |
| OATP1B3 inhibitior | - | 0.2385 | 23.85% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7835 | 78.35% |
| P-glycoprotein inhibitior | + | 0.7216 | 72.16% |
| P-glycoprotein substrate | - | 0.5462 | 54.62% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | + | 0.8488 | 84.88% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.5406 | 54.06% |
| CYP2C19 inhibition | - | 0.7715 | 77.15% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8013 | 80.13% |
| CYP2C8 inhibition | + | 0.6171 | 61.71% |
| CYP inhibitory promiscuity | - | 0.7922 | 79.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4890 | 48.90% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.7821 | 78.21% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6460 | 64.60% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8661 | 86.61% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8030 | 80.30% |
| Acute Oral Toxicity (c) | I | 0.4305 | 43.05% |
| Estrogen receptor binding | + | 0.6743 | 67.43% |
| Androgen receptor binding | + | 0.8242 | 82.42% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | + | 0.6579 | 65.79% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.8428 | 84.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 99.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.21% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.11% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.05% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.35% | 90.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.76% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.99% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.05% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.98% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162932777 |
| LOTUS | LTS0171531 |
| wikiData | Q105340078 |