6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
| Internal ID | 7c2d72bf-6eb6-4a28-9c60-e0af21188c2b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20+,21-,23-,24+,25+,26+,27+,28+/m1/s1 |
| InChI Key | KLULJHGQHYLYGV-HYADDTKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O14 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e7042b70-8627-11ee-a208-ef54dcbc58b2.jpg "2D Structure of 6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7908 | 79.08% |
| Caco-2 | - | 0.8800 | 88.00% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.8712 | 87.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6898 | 68.98% |
| P-glycoprotein inhibitior | - | 0.5720 | 57.20% |
| P-glycoprotein substrate | - | 0.5468 | 54.68% |
| CYP3A4 substrate | + | 0.6401 | 64.01% |
| CYP2C9 substrate | - | 0.7469 | 74.69% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.9748 | 97.48% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | + | 0.7550 | 75.50% |
| CYP inhibitory promiscuity | - | 0.6067 | 60.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.5665 | 56.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5144 | 51.44% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9289 | 92.89% |
| Acute Oral Toxicity (c) | II | 0.4554 | 45.54% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | + | 0.7129 | 71.29% |
| Aromatase binding | + | 0.5897 | 58.97% |
| PPAR gamma | + | 0.7770 | 77.70% |
| Honey bee toxicity | - | 0.6980 | 69.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9209 | 92.09% |
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 | 99.52% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.19% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.95% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.73% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.22% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.93% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 85.54% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| PubChem | 162845901 |
| LOTUS | LTS0114570 |
| wikiData | Q105142823 |