1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyanthracene-9,10-dione
| Internal ID | 913af95f-9d55-4079-b168-d09607bb96a4 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)OC4C(C(C(OC4O)CO)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@H]4O)CO)O)O |
| InChI | InChI=1S/C21H20O10/c22-6-11-12(30-20-19(28)18(27)13(7-23)31-21(20)29)5-10-14(17(11)26)16(25)9-4-2-1-3-8(9)15(10)24/h1-5,13,18-23,26-29H,6-7H2/t13-,18-,19+,20+,21+/m0/s1 |
| InChI Key | SHTQCLBCHQXUGE-FWMQAEDESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/84a15cd0-85c8-11ee-93f9-4986eaea0659.jpg "2D Structure of 1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6877 | 68.77% |
| Caco-2 | - | 0.9197 | 91.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4543 | 45.43% |
| OATP2B1 inhibitior | + | 0.5841 | 58.41% |
| OATP1B1 inhibitior | + | 0.7098 | 70.98% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4632 | 46.32% |
| P-glycoprotein inhibitior | - | 0.6983 | 69.83% |
| P-glycoprotein substrate | - | 0.8275 | 82.75% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.9293 | 92.93% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.8974 | 89.74% |
| CYP2C8 inhibition | - | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6847 | 68.47% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8175 | 81.75% |
| Skin irritation | - | 0.8462 | 84.62% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7539 | 75.39% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7253 | 72.53% |
| Acute Oral Toxicity (c) | IV | 0.4086 | 40.86% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.5343 | 53.43% |
| Thyroid receptor binding | - | 0.5597 | 55.97% |
| Glucocorticoid receptor binding | - | 0.4736 | 47.36% |
| Aromatase binding | + | 0.6977 | 69.77% |
| PPAR gamma | + | 0.8011 | 80.11% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.8448 | 84.48% |
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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.94% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.23% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.71% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.98% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.94% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.13% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.85% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.96% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.35% | 95.83% |
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 | 162869356 |
| LOTUS | LTS0198389 |
| wikiData | Q105253193 |