6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
| Internal ID | f91f903c-0650-4487-bf10-4090af6a687b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O17/c28-6-15-18(34)21(37)23(39)26(41-15)44-25-22(38)19(35)16(7-29)42-27(25)43-24-12(33)5-14-17(20(24)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,18-19,21-23,25-31,33-39H,6-7H2 |
| InChI Key | YPPWXTGIOAGEJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O17 |
| Molecular Weight | 626.50 g/mol |
| Exact Mass | 626.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -2.71 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/86812010-85f9-11ee-a8e2-17cb7baa7cf3.jpg "2D Structure of 6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5736 | 57.36% |
| Caco-2 | - | 0.9230 | 92.30% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5848 | 58.48% |
| OATP2B1 inhibitior | - | 0.5600 | 56.00% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5509 | 55.09% |
| P-glycoprotein inhibitior | - | 0.6166 | 61.66% |
| P-glycoprotein substrate | - | 0.7499 | 74.99% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 0.6709 | 67.09% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.9047 | 90.47% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.6937 | 69.37% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6688 | 66.88% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.7321 | 73.21% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9370 | 93.70% |
| Acute Oral Toxicity (c) | IV | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.7956 | 79.56% |
| Androgen receptor binding | + | 0.7061 | 70.61% |
| Thyroid receptor binding | + | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | - | 0.4885 | 48.85% |
| Aromatase binding | + | 0.6514 | 65.14% |
| PPAR gamma | + | 0.7615 | 76.15% |
| Honey bee toxicity | - | 0.6148 | 61.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 99.84% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.46% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.95% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.94% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.74% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.69% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.49% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 89.74% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.00% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.77% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.43% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.65% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.26% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.99% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.58% | 95.78% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.08% | 80.33% |
| PubChem | 74962995 |
| LOTUS | LTS0268336 |
| wikiData | Q105351768 |