5,7,8,3',4'-Pentahydroxyisoflavone
| Internal ID | bf53e6d5-a22c-4200-b80e-e492e624f1b3 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3O)O)O)O)O |
| InChI | InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-15-12(13(7)20)10(18)4-11(19)14(15)21/h1-5,16-19,21H |
| InChI Key | USQGZNXXBDCNQF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H10O7 |
| Molecular Weight | 302.23 g/mol |
| Exact Mass | 302.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| 3',4',5,7,8-Pentahydroxyisoflavone |
| SCHEMBL16431882 |
| CHEBI:174881 |
| DTXSID201341588 |
| 5,7,8,3',4'-Pentahydroxy-isoflavone |
| 3-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one |
| 3-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9071 | 90.71% |
| Caco-2 | - | 0.5808 | 58.08% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5892 | 58.92% |
| OATP2B1 inhibitior | + | 0.6024 | 60.24% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8787 | 87.87% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | - | 0.5316 | 53.16% |
| 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 | + | 0.6100 | 61.00% |
| CYP inhibitory promiscuity | + | 0.5822 | 58.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6750 | 67.50% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.9449 | 94.49% |
| Skin irritation | + | 0.5835 | 58.35% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8761 | 87.61% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7447 | 74.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7008 | 70.08% |
| Acute Oral Toxicity (c) | II | 0.7348 | 73.48% |
| Estrogen receptor binding | + | 0.8819 | 88.19% |
| Androgen receptor binding | + | 0.8513 | 85.13% |
| Thyroid receptor binding | + | 0.7139 | 71.39% |
| Glucocorticoid receptor binding | + | 0.9325 | 93.25% |
| Aromatase binding | + | 0.7947 | 79.47% |
| PPAR gamma | + | 0.8274 | 82.74% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 99.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.18% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.39% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.05% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.59% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.33% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.05% | 90.71% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.80% | 98.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.84% | 94.42% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.29% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.79% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10542374 |
| LOTUS | LTS0125041 |
| wikiData | Q77376310 |