Austrovenetin
| Internal ID | 113ca9e4-d128-4cb3-bdc2-6f26676b68d0 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 1,3,8-trihydroxy-6-methyl-4-(2,4,7,10-tetrahydroxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl)-10H-anthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H24O9/c1-11-3-12-5-14-24(17(32)7-19(34)26(14)28(37)22(12)16(31)4-11)25-15-6-13-9-30(2,39)10-21(36)23(13)29(38)27(15)20(35)8-18(25)33/h3-4,6-8,31-35,38-39H,5,9-10H2,1-2H3 |
| InChI Key | UXSMSRFTVHNBAI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H24O9 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| Austrovenetin |
| 1,3,8-trihydroxy-6-methyl-4-(2,4,7,10-tetrahydroxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl)-10H-anthracen-9-one |
| 3-Methyl-3,6,8,9-tetrahydroxy-3,4-dihydro-5-[(9,10-dihydro-2,4,5-trihydroxy-7-methyl-10-oxoanthracen |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.8006 | 80.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7921 | 79.21% |
| OATP2B1 inhibitior | - | 0.5597 | 55.97% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8591 | 85.91% |
| P-glycoprotein inhibitior | - | 0.4538 | 45.38% |
| P-glycoprotein substrate | - | 0.5752 | 57.52% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | - | 0.6283 | 62.83% |
| CYP2C9 inhibition | - | 0.6596 | 65.96% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | - | 0.5091 | 50.91% |
| CYP2C8 inhibition | - | 0.6976 | 69.76% |
| CYP inhibitory promiscuity | - | 0.8293 | 82.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8711 | 87.11% |
| Carcinogenicity (trinary) | Non-required | 0.5722 | 57.22% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.7277 | 72.77% |
| Skin irritation | - | 0.6638 | 66.38% |
| Skin corrosion | - | 0.8965 | 89.65% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8296 | 82.96% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | - | 0.8705 | 87.05% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.5316 | 53.16% |
| Estrogen receptor binding | + | 0.8886 | 88.86% |
| Androgen receptor binding | + | 0.5878 | 58.78% |
| Thyroid receptor binding | + | 0.5691 | 56.91% |
| Glucocorticoid receptor binding | + | 0.7700 | 77.00% |
| Aromatase binding | + | 0.5745 | 57.45% |
| PPAR gamma | + | 0.8160 | 81.60% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 99.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.08% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.76% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.10% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.93% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.84% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.26% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.11% | 96.21% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 90.02% | 80.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.74% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.29% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.48% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.03% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.96% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.54% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.36% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.09% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14890487 |
| LOTUS | LTS0251418 |
| wikiData | Q104199046 |