Actofunicone
| Internal ID | 620aa878-f058-4f57-85c7-7a4b7baf36b6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | methyl 2-[6-[(2S)-2-acetyloxypropyl]-4-oxopyran-3-carbonyl]-3,5-dimethoxybenzoate |
| SMILES (Canonical) | CC(CC1=CC(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC(=O)C |
| SMILES (Isomeric) | C[C@@H](CC1=CC(=O)C(=CO1)C(=O)C2=C(C=C(C=C2OC)OC)C(=O)OC)OC(=O)C |
| InChI | InChI=1S/C21H22O9/c1-11(30-12(2)22)6-14-8-17(23)16(10-29-14)20(24)19-15(21(25)28-5)7-13(26-3)9-18(19)27-4/h7-11H,6H2,1-5H3/t11-/m0/s1 |
| InChI Key | VSHBHDIKPQHDHQ-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O9 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| FKI-0076 |
| UNII-8AQ79A74T2 |
| (+)-FKI-0076 |
| 8AQ79A74T2 |
| 358376-44-0 |
| Benzoic acid, 2-((6-(2-(acetyloxy)propyl)-4-oxo-4H-pyran-3-yl)carbonyl)-3,5-dimethoxy-, methyl ester, (+)- |
| Q27270116 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | + | 0.5712 | 57.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7911 | 79.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8865 | 88.65% |
| P-glycoprotein inhibitior | + | 0.8691 | 86.91% |
| P-glycoprotein substrate | - | 0.5690 | 56.90% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | + | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8662 | 86.62% |
| CYP2C9 inhibition | - | 0.7081 | 70.81% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | + | 0.7065 | 70.65% |
| CYP2C8 inhibition | - | 0.5731 | 57.31% |
| CYP inhibitory promiscuity | + | 0.5314 | 53.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8613 | 86.13% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.8895 | 88.95% |
| Skin irritation | - | 0.9091 | 90.91% |
| Skin corrosion | - | 0.9828 | 98.28% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6634 | 66.34% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.6737 | 67.37% |
| skin sensitisation | - | 0.9334 | 93.34% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6045 | 60.45% |
| Acute Oral Toxicity (c) | III | 0.5835 | 58.35% |
| Estrogen receptor binding | + | 0.8089 | 80.89% |
| Androgen receptor binding | + | 0.7498 | 74.98% |
| Thyroid receptor binding | + | 0.5155 | 51.55% |
| Glucocorticoid receptor binding | + | 0.8414 | 84.14% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | + | 0.6021 | 60.21% |
| Honey bee toxicity | - | 0.8055 | 80.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.14% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.92% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.91% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.09% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.44% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.43% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.17% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.14% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.94% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.37% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.37% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.94% | 91.19% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.92% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72941809 |
| LOTUS | LTS0135853 |
| wikiData | Q27270116 |