[4-(5-Acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
| Internal ID | 7ebf5300-4d6b-4527-9536-82a25ac9912e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones |
| IUPAC Name | [4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H20O7/c1-13(25)29-16-7-5-15(6-8-16)18-12-28-20-11-19-17(9-10-24(3,4)31-19)23(30-14(2)26)21(20)22(18)27/h5-12H,1-4H3 |
| InChI Key | AGMYTTPIBPJPBD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H20O7 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4-(5-Acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-5-acetyloxy-22-dimethyl-6-oxopyrano32-gchromen-7-ylphenyl-acetate.jpg "2D Structure of [4-(5-Acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.5434 | 54.34% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7587 | 75.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | + | 0.9097 | 90.97% |
| P-glycoprotein substrate | - | 0.8101 | 81.01% |
| CYP3A4 substrate | + | 0.6352 | 63.52% |
| CYP2C9 substrate | - | 0.8061 | 80.61% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | + | 0.5852 | 58.52% |
| CYP2C9 inhibition | - | 0.5104 | 51.04% |
| CYP2C19 inhibition | - | 0.5585 | 55.85% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.7570 | 75.70% |
| CYP2C8 inhibition | + | 0.6210 | 62.10% |
| CYP inhibitory promiscuity | + | 0.6069 | 60.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Danger | 0.5210 | 52.10% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.6674 | 66.74% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8501 | 85.01% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6544 | 65.44% |
| Acute Oral Toxicity (c) | III | 0.6176 | 61.76% |
| Estrogen receptor binding | + | 0.8964 | 89.64% |
| Androgen receptor binding | + | 0.8964 | 89.64% |
| Thyroid receptor binding | + | 0.6559 | 65.59% |
| Glucocorticoid receptor binding | + | 0.8434 | 84.34% |
| Aromatase binding | - | 0.5842 | 58.42% |
| PPAR gamma | + | 0.7448 | 74.48% |
| Honey bee toxicity | - | 0.7324 | 73.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 99.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.87% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.79% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.08% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.90% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.79% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.55% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.44% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.37% | 96.77% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.00% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.66% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.49% | 97.14% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.04% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.81% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.33% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.37% | 81.11% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.19% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162820423 |
| LOTUS | LTS0052708 |
| wikiData | Q105095135 |