(2S,3R,4S,5S,6R)-2-[[(2R)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | a1a12171-ce55-4f0e-b2b8-7ed5d8ea24b1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(2R)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1CC2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC1C4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | C1CC2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]1C4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C22H24O9/c23-9-18-19(24)20(25)21(26)22(31-18)29-13-4-1-11-2-5-14(30-16(11)8-13)12-3-6-15-17(7-12)28-10-27-15/h1,3-4,6-8,14,18-26H,2,5,9-10H2/t14-,18-,19-,20+,21-,22-/m1/s1 |
| InChI Key | DAAHQQTYFSSUOU-ZOXIZNQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O9 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/663c0200-8169-11ee-9c4a-3df37e3a9e32.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5135 | 51.35% |
| Caco-2 | - | 0.8723 | 87.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6932 | 69.32% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6398 | 63.98% |
| P-glycoprotein inhibitior | - | 0.5821 | 58.21% |
| P-glycoprotein substrate | - | 0.8988 | 89.88% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7344 | 73.44% |
| CYP3A4 inhibition | - | 0.7289 | 72.89% |
| CYP2C9 inhibition | - | 0.7787 | 77.87% |
| CYP2C19 inhibition | - | 0.7525 | 75.25% |
| CYP2D6 inhibition | - | 0.7584 | 75.84% |
| CYP1A2 inhibition | - | 0.7709 | 77.09% |
| CYP2C8 inhibition | - | 0.7207 | 72.07% |
| CYP inhibitory promiscuity | + | 0.5286 | 52.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.5940 | 59.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7269 | 72.69% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8801 | 88.01% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7684 | 76.84% |
| Acute Oral Toxicity (c) | III | 0.6066 | 60.66% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | + | 0.5424 | 54.24% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6003 | 60.03% |
| Aromatase binding | + | 0.5537 | 55.37% |
| PPAR gamma | + | 0.8005 | 80.05% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6790 | 67.90% |
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 | 99.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.09% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.55% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.45% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.43% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.55% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.31% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.64% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.28% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.20% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.34% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.15% | 88.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.06% | 82.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.05% | 97.36% |
| 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 | 163010746 |
| LOTUS | LTS0008425 |
| wikiData | Q104973363 |