3,4,5-Trihydroxy-6-(8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-1-yl)oxyoxane-2-carboxylic acid
| Internal ID | 4c5870d4-41ce-49ee-95cb-b7e0ddecee5d |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 3,4,5-trihydroxy-6-(8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-1-yl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H22O10/c1-10-8-11-6-7-13-18(20(28)12-4-3-5-14(34-2)17(12)19(13)27)16(11)15(9-10)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-9,21-24,26,29-31H,1-2H3,(H,32,33) |
| InChI Key | AMWRMWBDZWNIIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H22O10 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-(8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-1-yl)oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-8-methoxy-3-methyl-712-dioxobenzoaanthracen-1-yloxyoxane-2-carboxylic-acid.jpg "2D Structure of 3,4,5-Trihydroxy-6-(8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-1-yl)oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6900 | 69.00% |
| Caco-2 | - | 0.8747 | 87.47% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5421 | 54.21% |
| OATP2B1 inhibitior | - | 0.8298 | 82.98% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7006 | 70.06% |
| P-glycoprotein inhibitior | - | 0.5213 | 52.13% |
| P-glycoprotein substrate | - | 0.8113 | 81.13% |
| CYP3A4 substrate | + | 0.6014 | 60.14% |
| CYP2C9 substrate | + | 0.5777 | 57.77% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.9556 | 95.56% |
| CYP2C19 inhibition | - | 0.9442 | 94.42% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | + | 0.5354 | 53.54% |
| CYP2C8 inhibition | + | 0.6814 | 68.14% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6830 | 68.30% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7009 | 70.09% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5669 | 56.69% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9161 | 91.61% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6021 | 60.21% |
| Acute Oral Toxicity (c) | III | 0.4916 | 49.16% |
| Estrogen receptor binding | + | 0.6975 | 69.75% |
| Androgen receptor binding | + | 0.5837 | 58.37% |
| Thyroid receptor binding | - | 0.5805 | 58.05% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | - | 0.7207 | 72.07% |
| PPAR gamma | + | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9377 | 93.77% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.39% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.63% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.41% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.24% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.72% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.23% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.31% | 96.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.99% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.35% | 96.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.50% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
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 | 78074352 |
| LOTUS | LTS0252866 |
| wikiData | Q103816251 |