3,4,5-Trihydroxy-6-(1-hydroxy-8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-2-yl)oxyoxane-2-carboxylic acid
| Internal ID | 1b53c793-ccbe-4794-ba43-92c8a83c58a7 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 3,4,5-trihydroxy-6-(1-hydroxy-8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-2-yl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H22O11/c1-9-8-10-6-7-12-16(18(28)11-4-3-5-13(35-2)15(11)17(12)27)14(10)19(29)23(9)36-26-22(32)20(30)21(31)24(37-26)25(33)34/h3-8,20-22,24,26,29-32H,1-2H3,(H,33,34) |
| InChI Key | PFYZXYHKMIBQRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H22O11 |
| Molecular Weight | 510.40 g/mol |
| Exact Mass | 510.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-(1-hydroxy-8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-2-yl)oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a57eb950-865b-11ee-95fd-ad2a5d112625.jpg "2D Structure of 3,4,5-Trihydroxy-6-(1-hydroxy-8-methoxy-3-methyl-7,12-dioxobenzo[a]anthracen-2-yl)oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6900 | 69.00% |
| Caco-2 | - | 0.8721 | 87.21% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5421 | 54.21% |
| OATP2B1 inhibitior | - | 0.8243 | 82.43% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6733 | 67.33% |
| P-glycoprotein inhibitior | - | 0.5051 | 50.51% |
| P-glycoprotein substrate | - | 0.6992 | 69.92% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| 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 | + | 0.7783 | 77.83% |
| 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 | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7009 | 70.09% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5626 | 56.26% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| 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 | - | 0.6794 | 67.94% |
| Acute Oral Toxicity (c) | III | 0.4916 | 49.16% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.5211 | 52.11% |
| Thyroid receptor binding | - | 0.5092 | 50.92% |
| Glucocorticoid receptor binding | + | 0.6746 | 67.46% |
| Aromatase binding | - | 0.6140 | 61.40% |
| PPAR gamma | + | 0.6020 | 60.20% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 97.69% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.21% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.15% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.32% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.31% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.85% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.40% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.89% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.41% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.10% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.42% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.36% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.11% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.33% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.96% | 95.50% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.93% | 95.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.78% | 90.20% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.69% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.65% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78075017 |
| LOTUS | LTS0070382 |
| wikiData | Q104194647 |