Australone A
| Internal ID | 2cdbc5d1-a9b9-4a00-b53e-466141187178 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids |
| IUPAC Name | 8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)pyrano[3,2-g]chromen-6-one |
| SMILES (Canonical) | CC(=CCCC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=C(C=C(C=C4)O)O)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=C(C=C(C=C4)O)O)C)C |
| InChI | InChI=1S/C25H24O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-13,26-27,29H,4,9H2,1-3H3 |
| InChI Key | YLMPUSYATCNAJD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H24O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)pyrano[3,2-g]chromen-6-one |
| CHEBI:178579 |
| LMPK12110926 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.6815 | 68.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7369 | 73.69% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.7883 | 78.83% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9632 | 96.32% |
| P-glycoprotein inhibitior | + | 0.7217 | 72.17% |
| P-glycoprotein substrate | + | 0.6268 | 62.68% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5581 | 55.81% |
| CYP2C19 inhibition | - | 0.5538 | 55.38% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | + | 0.5173 | 51.73% |
| CYP2C8 inhibition | + | 0.6663 | 66.63% |
| CYP inhibitory promiscuity | + | 0.7144 | 71.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6486 | 64.86% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.6345 | 63.45% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7472 | 74.72% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8552 | 85.52% |
| Acute Oral Toxicity (c) | III | 0.5556 | 55.56% |
| Estrogen receptor binding | + | 0.9405 | 94.05% |
| Androgen receptor binding | + | 0.8115 | 81.15% |
| Thyroid receptor binding | + | 0.6753 | 67.53% |
| Glucocorticoid receptor binding | + | 0.9253 | 92.53% |
| Aromatase binding | + | 0.7437 | 74.37% |
| PPAR gamma | + | 0.8655 | 86.55% |
| Honey bee toxicity | - | 0.7371 | 73.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 99.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.40% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.92% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.40% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.31% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.97% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 88.94% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.01% | 91.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.78% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.77% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.70% | 85.30% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.22% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.35% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.85% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10669800 |
| LOTUS | LTS0099113 |
| wikiData | Q105350193 |