5,6,7-Trihydroxy-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
| Internal ID | 7b6a0242-3061-419a-ac43-4d510d427d4f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 5,6,7-trihydroxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | C1=C(C(=CC(=C1O)O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O |
| SMILES (Isomeric) | C1=C(C(=CC(=C1O)O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O |
| InChI | InChI=1S/C15H10O8/c16-6-2-8(18)7(17)1-5(6)11-3-9(19)13-12(23-11)4-10(20)14(21)15(13)22/h1-4,16-18,20-22H |
| InChI Key | VQHQNIOOUSMPJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H10O8 |
| Molecular Weight | 318.23 g/mol |
| Exact Mass | 318.03756727 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| DTXSID70759896 |
| 5,6,7-Trihydroxy-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one |
| 5,6,7-trihydroxy-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9071 | 90.71% |
| Caco-2 | - | 0.6574 | 65.74% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5892 | 58.92% |
| OATP2B1 inhibitior | - | 0.5016 | 50.16% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8713 | 87.13% |
| P-glycoprotein inhibitior | - | 0.9353 | 93.53% |
| P-glycoprotein substrate | - | 0.9187 | 91.87% |
| CYP3A4 substrate | - | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | + | 0.6951 | 69.51% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | + | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.6983 | 69.83% |
| CYP inhibitory promiscuity | + | 0.5822 | 58.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6750 | 67.50% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.9215 | 92.15% |
| Skin irritation | + | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8307 | 83.07% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7447 | 74.47% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8214 | 82.14% |
| Acute Oral Toxicity (c) | II | 0.7348 | 73.48% |
| Estrogen receptor binding | + | 0.8989 | 89.89% |
| Androgen receptor binding | + | 0.8194 | 81.94% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.9134 | 91.34% |
| Aromatase binding | + | 0.7075 | 70.75% |
| PPAR gamma | + | 0.8660 | 86.60% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 | 98.96% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 93.17% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.11% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.92% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.25% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.22% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.96% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.16% | 85.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.29% | 91.38% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.10% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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