(2S,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
| Internal ID | b73c0715-8cbf-4424-9cb0-f451cc7d8980 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols |
| IUPAC Name | (2S,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1O)O)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O |
| InChI | InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15-/m0/s1 |
| InChI Key | QIWOFDHUQPJCJF-GJZGRUSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O7 |
| Molecular Weight | 304.25 g/mol |
| Exact Mass | 304.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9499 | 94.99% |
| Caco-2 | - | 0.9494 | 94.94% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6122 | 61.22% |
| OATP2B1 inhibitior | - | 0.6706 | 67.06% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | - | 0.5697 | 56.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | - | 0.8766 | 87.66% |
| P-glycoprotein substrate | - | 0.8967 | 89.67% |
| CYP3A4 substrate | + | 0.5211 | 52.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7873 | 78.73% |
| CYP3A4 inhibition | + | 0.7241 | 72.41% |
| CYP2C9 inhibition | + | 0.8948 | 89.48% |
| CYP2C19 inhibition | + | 0.6434 | 64.34% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | + | 0.9108 | 91.08% |
| CYP2C8 inhibition | - | 0.6932 | 69.32% |
| CYP inhibitory promiscuity | + | 0.7652 | 76.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6985 | 69.85% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.9665 | 96.65% |
| Skin irritation | + | 0.6294 | 62.94% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8060 | 80.60% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7817 | 78.17% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5594 | 55.94% |
| Acute Oral Toxicity (c) | II | 0.6238 | 62.38% |
| Estrogen receptor binding | + | 0.5664 | 56.64% |
| Androgen receptor binding | + | 0.6334 | 63.34% |
| Thyroid receptor binding | + | 0.7007 | 70.07% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.5970 | 59.70% |
| PPAR gamma | + | 0.7039 | 70.39% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8967 | 89.67% |
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 | 95.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.54% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.33% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.48% | 93.99% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.46% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.14% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.67% | 99.15% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.96% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.09% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 98049813 |
| NPASS | NPC6501 |
| LOTUS | LTS0096236 |
| wikiData | Q105222442 |