6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-(hydroxymethyl)isochromen-1-one
| Internal ID | dd6781ea-726c-480d-b324-b1b05ab1d86f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-(hydroxymethyl)isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O10/c1-24-15-11(6-19)27-17(14(22)13(15)21)26-8-2-7-3-9(5-18)25-16(23)12(7)10(20)4-8/h2-4,11,13-15,17-22H,5-6H2,1H3/t11-,13-,14-,15-,17-/m1/s1 |
| InChI Key | ZPILZKHQFORBSS-WDGOXLLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O10 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 384.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-(hydroxymethyl)isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/c3c2a6a0-874c-11ee-9f4c-ef0d9fd090b9.jpg "2D Structure of 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-(hydroxymethyl)isochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8158 | 81.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6936 | 69.36% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8700 | 87.00% |
| P-glycoprotein inhibitior | - | 0.8846 | 88.46% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.9288 | 92.88% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.7859 | 78.59% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.8051 | 80.51% |
| CYP2C8 inhibition | - | 0.6976 | 69.76% |
| CYP inhibitory promiscuity | - | 0.7068 | 70.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.8292 | 82.92% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7824 | 78.24% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.7823 | 78.23% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6633 | 66.33% |
| Acute Oral Toxicity (c) | III | 0.7182 | 71.82% |
| Estrogen receptor binding | + | 0.5818 | 58.18% |
| Androgen receptor binding | + | 0.5396 | 53.96% |
| Thyroid receptor binding | - | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.5875 | 58.75% |
| Aromatase binding | + | 0.6563 | 65.63% |
| PPAR gamma | + | 0.6744 | 67.44% |
| Honey bee toxicity | - | 0.7534 | 75.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4203 | 42.03% |
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 | 99.14% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.57% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.91% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.26% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.22% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.67% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.56% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.87% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.18% | 89.67% |
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 | 44233942 |
| LOTUS | LTS0155318 |
| wikiData | Q105380931 |