(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 5c804a94-9c46-49d5-abd8-779823468803 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O14/c1-35-14-5-11(6-15(36-2)21(14)30)19-12(10-39-27-25(34)24(33)22(31)18(9-29)41-27)17(8-28)40-13-7-16(37-3)23(32)26(38-4)20(13)19/h5-7,12,17-19,22,24-25,27-34H,8-10H2,1-4H3/t12-,17-,18+,19+,22+,24-,25+,27+/m0/s1 |
| InChI Key | PUTDSHQXPGHGAQ-YFFPRAEOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O14 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d5a01300-862e-11ee-a17a-f911e1cbae3c.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6219 | 62.19% |
| Caco-2 | - | 0.8383 | 83.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5822 | 58.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7967 | 79.67% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5784 | 57.84% |
| P-glycoprotein inhibitior | - | 0.5326 | 53.26% |
| P-glycoprotein substrate | - | 0.7642 | 76.42% |
| CYP3A4 substrate | + | 0.5742 | 57.42% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.7781 | 77.81% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.8651 | 86.51% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.9012 | 90.12% |
| CYP2C8 inhibition | + | 0.5507 | 55.07% |
| CYP inhibitory promiscuity | - | 0.7267 | 72.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.8487 | 84.87% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6804 | 68.04% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9266 | 92.66% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8611 | 86.11% |
| Acute Oral Toxicity (c) | III | 0.6732 | 67.32% |
| Estrogen receptor binding | + | 0.7816 | 78.16% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6025 | 60.25% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | + | 0.5861 | 58.61% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8050 | 80.50% |
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 | 99.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.10% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.00% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.59% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.46% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.96% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.78% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.50% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.32% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.08% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.52% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.23% | 89.62% |
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 | 162930071 |
| LOTUS | LTS0108470 |
| wikiData | Q105215269 |