[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate
| Internal ID | c9a2ab68-ed87-418f-bcc3-d8e7add77eaa |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O11/c1-8-3-11-12(18(26)16-13(17(11)25)4-9(32-2)5-14(16)24)6-10(8)22(30)33-7-15-19(27)20(28)21(29)23(31)34-15/h3-6,15,19-21,23-24,27-29,31H,7H2,1-2H3/t15-,19-,20+,21-,23+/m1/s1 |
| InChI Key | XWXRUPJCEUGPHV-ZIXMXCCESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3a3af540-80a0-11ee-a41c-f103b3ab2643.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5987 | 59.87% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5600 | 56.00% |
| OATP2B1 inhibitior | - | 0.7071 | 70.71% |
| OATP1B1 inhibitior | + | 0.8112 | 81.12% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein inhibitior | - | 0.6188 | 61.88% |
| P-glycoprotein substrate | - | 0.8594 | 85.94% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | - | 0.8380 | 83.80% |
| CYP2C19 inhibition | - | 0.8874 | 88.74% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.7236 | 72.36% |
| CYP2C8 inhibition | + | 0.5730 | 57.30% |
| CYP inhibitory promiscuity | - | 0.8362 | 83.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7307 | 73.07% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9146 | 91.46% |
| Skin irritation | - | 0.8438 | 84.38% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6056 | 60.56% |
| Micronuclear | + | 0.6992 | 69.92% |
| Hepatotoxicity | - | 0.5624 | 56.24% |
| skin sensitisation | - | 0.9288 | 92.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6527 | 65.27% |
| Acute Oral Toxicity (c) | III | 0.6750 | 67.50% |
| Estrogen receptor binding | + | 0.8071 | 80.71% |
| Androgen receptor binding | + | 0.5652 | 56.52% |
| Thyroid receptor binding | - | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | - | 0.5863 | 58.63% |
| PPAR gamma | + | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.8689 | 86.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8865 | 88.65% |
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 | 96.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.53% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.37% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.66% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.24% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.27% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.83% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.14% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.03% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.56% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.49% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.82% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.34% | 85.14% |
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 | 118714204 |
| LOTUS | LTS0030368 |
| wikiData | Q105343865 |