2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
| Internal ID | dd979600-6550-4851-9eb8-9d881e8a2f0f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16/h1-8,17-22,24-27H,9H2/t17-,18-,19-,20-,21-/m1/s1 |
| InChI Key | MFAATNHOXKDGNK-PFAUGDHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-hydroxy-4-2s3r4r5s6r-345-trihydroxy-6-hydroxymethyloxan-2-yloxyphenylchromen-4-one.jpg "2D Structure of 2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5116 | 51.16% |
| Caco-2 | - | 0.9394 | 93.94% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5808 | 58.08% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6413 | 64.13% |
| P-glycoprotein inhibitior | - | 0.6471 | 64.71% |
| P-glycoprotein substrate | - | 0.7965 | 79.65% |
| CYP3A4 substrate | + | 0.5944 | 59.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | + | 0.7055 | 70.55% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7428 | 74.28% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.7571 | 75.71% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7874 | 78.74% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7208 | 72.08% |
| Androgen receptor binding | + | 0.7098 | 70.98% |
| Thyroid receptor binding | + | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.6763 | 67.63% |
| Aromatase binding | + | 0.6328 | 63.28% |
| PPAR gamma | + | 0.8614 | 86.14% |
| Honey bee toxicity | - | 0.7053 | 70.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.8218 | 82.18% |
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 | 99.41% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.86% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.90% | 85.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.57% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.42% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.01% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.62% | 83.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.34% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.33% | 96.37% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.26% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.41% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.88% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.00% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163017347 |
| LOTUS | LTS0228417 |
| wikiData | Q105162513 |