8-Chloro-3'4', 5, 7-tetrahydroxyisoflavone
| Internal ID | 381758d3-e497-4dd1-b84b-00352c458f4c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 8-chloro-3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3Cl)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3Cl)O)O)O |
| InChI | InChI=1S/C15H9ClO5/c16-13-11(18)4-2-8-14(20)9(6-21-15(8)13)7-1-3-10(17)12(19)5-7/h1-6,17-19H |
| InChI Key | HTCQEKFHQQJYJF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H9ClO5 |
| Molecular Weight | 304.68 g/mol |
| Exact Mass | 304.0138511 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.6851 | 68.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.5621 | 56.21% |
| OATP1B1 inhibitior | + | 0.9540 | 95.40% |
| OATP1B3 inhibitior | + | 0.9708 | 97.08% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4497 | 44.97% |
| P-glycoprotein inhibitior | - | 0.8990 | 89.90% |
| P-glycoprotein substrate | - | 0.9616 | 96.16% |
| CYP3A4 substrate | + | 0.5277 | 52.77% |
| CYP2C9 substrate | - | 0.8249 | 82.49% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.6217 | 62.17% |
| CYP2C9 inhibition | + | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.8129 | 81.29% |
| CYP1A2 inhibition | + | 0.7788 | 77.88% |
| CYP2C8 inhibition | + | 0.6305 | 63.05% |
| CYP inhibitory promiscuity | + | 0.5402 | 54.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8468 | 84.68% |
| Carcinogenicity (trinary) | Non-required | 0.5418 | 54.18% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | + | 0.8820 | 88.20% |
| Skin irritation | + | 0.5271 | 52.71% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8697 | 86.97% |
| Micronuclear | + | 0.8248 | 82.48% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5118 | 51.18% |
| Acute Oral Toxicity (c) | II | 0.5258 | 52.58% |
| Estrogen receptor binding | + | 0.9566 | 95.66% |
| Androgen receptor binding | + | 0.9137 | 91.37% |
| Thyroid receptor binding | + | 0.7519 | 75.19% |
| Glucocorticoid receptor binding | + | 0.9363 | 93.63% |
| Aromatase binding | + | 0.8564 | 85.64% |
| PPAR gamma | + | 0.8894 | 88.94% |
| Honey bee toxicity | - | 0.8543 | 85.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6147 | 61.47% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 | 99.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.45% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.85% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.52% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.84% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 87.02% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.18% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.00% | 95.78% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.79% | 96.12% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.93% | 93.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.47% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.33% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.77% | 95.53% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.72% | 98.35% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.69% | 83.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.25% | 96.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.64% | 98.11% |
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 | 139585339 |
| LOTUS | LTS0101920 |
| wikiData | Q77420386 |