5,7-Dihydroxy-3-[2,3-dihydro-4-hydroxy-2-(2-hydroxyisopropyl)benzofuran-7-yl]chromone
| Internal ID | f423590b-4513-415f-923b-b0a674f3bfed |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one |
| SMILES (Canonical) | CC(C)(C1CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O)O |
| SMILES (Isomeric) | CC(C)(C1CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O)O |
| InChI | InChI=1S/C20H18O7/c1-20(2,25)16-7-11-13(22)4-3-10(19(11)27-16)12-8-26-15-6-9(21)5-14(23)17(15)18(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3 |
| InChI Key | ONQRNGWXVWFLDX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 5,7-Dihydroxy-3-[2,3-dihydro-4-hydroxy-2-(2-hydroxyisopropyl)benzofuran-7-yl]chromone |
| CHEBI:144337 |
| ONQRNGWXVWFLDX-UHFFFAOYSA-N |
| BDBM50473408 |
| 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one |
| 5,7-Dihydroxy-3-[4-hydroxy-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-1-benzofuran-7-yl]-4H-chromen-4-one # |
| 5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzouran-7-yl]chromen-4-one |
![2D Structure of 5,7-Dihydroxy-3-[2,3-dihydro-4-hydroxy-2-(2-hydroxyisopropyl)benzofuran-7-yl]chromone](https://plantaedb.com/storage/docs/compounds/2023/11/57-dihydroxy-3-23-dihydro-4-hydroxy-2-2-hydroxyisopropylbenzofuran-7-ylchromone.jpg "2D Structure of 5,7-Dihydroxy-3-[2,3-dihydro-4-hydroxy-2-(2-hydroxyisopropyl)benzofuran-7-yl]chromone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.5632 | 56.32% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8035 | 80.35% |
| OATP2B1 inhibitior | + | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4568 | 45.68% |
| P-glycoprotein inhibitior | - | 0.6649 | 66.49% |
| P-glycoprotein substrate | - | 0.6469 | 64.69% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | + | 0.5373 | 53.73% |
| CYP2C9 inhibition | + | 0.5392 | 53.92% |
| CYP2C19 inhibition | - | 0.5479 | 54.79% |
| CYP2D6 inhibition | - | 0.8337 | 83.37% |
| CYP1A2 inhibition | - | 0.6004 | 60.04% |
| CYP2C8 inhibition | + | 0.6162 | 61.62% |
| CYP inhibitory promiscuity | - | 0.5686 | 56.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5492 | 54.92% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7340 | 73.40% |
| Skin irritation | - | 0.7241 | 72.41% |
| Skin corrosion | - | 0.8956 | 89.56% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8068 | 80.68% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6179 | 61.79% |
| Acute Oral Toxicity (c) | III | 0.6533 | 65.33% |
| Estrogen receptor binding | + | 0.9160 | 91.60% |
| Androgen receptor binding | + | 0.7978 | 79.78% |
| Thyroid receptor binding | + | 0.7488 | 74.88% |
| Glucocorticoid receptor binding | + | 0.8940 | 89.40% |
| Aromatase binding | + | 0.8458 | 84.58% |
| PPAR gamma | + | 0.8587 | 85.87% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.36% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.76% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.83% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.03% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.14% | 98.35% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.37% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.53% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.22% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.69% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.63% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.23% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.32% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5378766 |
| LOTUS | LTS0141143 |
| wikiData | Q105195067 |