5-Hydroxy-3-(4-hydroxylphenyl)pyrano[3,2-g]chromene-4(8h)-one
| Internal ID | d572d98c-e2c7-4053-b995-674bf9f23fd6 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-8H-pyrano[3,2-g]chromen-4-one |
| SMILES (Canonical) | C1C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | C1C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C18H12O5/c19-11-5-3-10(4-6-11)13-9-23-15-8-14-12(2-1-7-22-14)17(20)16(15)18(13)21/h1-6,8-9,19-20H,7H2 |
| InChI Key | JUCHCNIIFQCDSR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H12O5 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-3-(4-hydroxylphenyl)pyrano[3,2-g]chromene-4(8h)-one](https://plantaedb.com/storage/docs/compounds/2023/07/5-hydroxy-3-4-hydroxylphenylpyrano32-gchromene-48h-one.jpg "2D Structure of 5-Hydroxy-3-(4-hydroxylphenyl)pyrano[3,2-g]chromene-4(8h)-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.5138 | 51.38% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8613 | 86.13% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5241 | 52.41% |
| P-glycoprotein inhibitior | - | 0.5549 | 55.49% |
| P-glycoprotein substrate | - | 0.8038 | 80.38% |
| CYP3A4 substrate | + | 0.5581 | 55.81% |
| CYP2C9 substrate | - | 0.6196 | 61.96% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.6152 | 61.52% |
| CYP2C9 inhibition | + | 0.8926 | 89.26% |
| CYP2C19 inhibition | + | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.8858 | 88.58% |
| CYP1A2 inhibition | + | 0.7043 | 70.43% |
| CYP2C8 inhibition | + | 0.6324 | 63.24% |
| CYP inhibitory promiscuity | + | 0.7840 | 78.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | + | 0.8808 | 88.08% |
| Skin irritation | - | 0.5680 | 56.80% |
| Skin corrosion | - | 0.9791 | 97.91% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7458 | 74.58% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.4860 | 48.60% |
| Estrogen receptor binding | + | 0.9297 | 92.97% |
| Androgen receptor binding | + | 0.9376 | 93.76% |
| Thyroid receptor binding | + | 0.6204 | 62.04% |
| Glucocorticoid receptor binding | + | 0.7993 | 79.93% |
| Aromatase binding | + | 0.8978 | 89.78% |
| PPAR gamma | + | 0.9244 | 92.44% |
| Honey bee toxicity | - | 0.8705 | 87.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 97.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.39% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.19% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.20% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.12% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.85% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.64% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.13% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91356749 |
| NPASS | NPC73021 |
| LOTUS | LTS0169820 |
| wikiData | Q105135144 |