Atrovenetinone methyl acetal
| Internal ID | 18c0017a-6774-4d79-b20b-ebc36220c862 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3,5,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-4,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O7/c1-7-6-9(21)11-12-10(7)16-14(19(3,4)8(2)27-16)15(22)13(12)18(24)20(25,26-5)17(11)23/h6,8,21-22,25H,1-5H3 |
| InChI Key | NOAOQFJXKUUYHO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Atrovenetinone methyl acetate |
| BS-1436 |
| Atrovenetinon methyl ether (2 diatereoisomeros) |
| 3,5,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-4,6-dione |
| 4H-Phenaleno[1,2-b]furan-4,6(5H)-dione, 8,9-dihydro-3,5,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.5784 | 57.84% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7757 | 77.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.8150 | 81.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.7737 | 77.37% |
| P-glycoprotein substrate | - | 0.8183 | 81.83% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8298 | 82.98% |
| CYP3A4 inhibition | - | 0.7940 | 79.40% |
| CYP2C9 inhibition | - | 0.5717 | 57.17% |
| CYP2C19 inhibition | - | 0.8523 | 85.23% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | - | 0.6101 | 61.01% |
| CYP2C8 inhibition | - | 0.5638 | 56.38% |
| CYP inhibitory promiscuity | - | 0.6138 | 61.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.3744 | 37.44% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | + | 0.6571 | 65.71% |
| Skin irritation | - | 0.8133 | 81.33% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5676 | 56.76% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5876 | 58.76% |
| skin sensitisation | - | 0.8915 | 89.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6545 | 65.45% |
| Acute Oral Toxicity (c) | III | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.8446 | 84.46% |
| Androgen receptor binding | + | 0.6185 | 61.85% |
| Thyroid receptor binding | + | 0.6070 | 60.70% |
| Glucocorticoid receptor binding | + | 0.6996 | 69.96% |
| Aromatase binding | + | 0.7403 | 74.03% |
| PPAR gamma | + | 0.7228 | 72.28% |
| Honey bee toxicity | - | 0.8341 | 83.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 98.93% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.57% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.54% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.57% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.23% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.96% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.99% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.59% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.55% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.45% | 94.80% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.08% | 80.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.98% | 82.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.66% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.86% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 49767936 |
| LOTUS | LTS0112075 |
| wikiData | Q105182440 |