[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
| Internal ID | 0a640161-e0fe-4cc4-8f88-e5a1eaa465f7 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O12/c29-11-20-23(35)24(36)27(40-28(37)13-3-7-15(31)8-4-13)26(39-20)22-17(33)9-16(32)21-18(34)10-19(38-25(21)22)12-1-5-14(30)6-2-12/h1-10,20,23-24,26-27,29-33,35-36H,11H2/t20-,23-,24+,26+,27-/m1/s1 |
| InChI Key | UTRUFHLVSJSJBC-MNSCYGPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H24O12 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ecd3e2b0-80e8-11ee-ab69-379c20d1bfd0.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6249 | 62.49% |
| Caco-2 | - | 0.9219 | 92.19% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5589 | 55.89% |
| OATP2B1 inhibitior | - | 0.5435 | 54.35% |
| OATP1B1 inhibitior | + | 0.7857 | 78.57% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6774 | 67.74% |
| P-glycoprotein inhibitior | + | 0.6758 | 67.58% |
| P-glycoprotein substrate | - | 0.6937 | 69.37% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 0.5935 | 59.35% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.9184 | 91.84% |
| CYP2C9 inhibition | - | 0.9174 | 91.74% |
| CYP2C19 inhibition | - | 0.9299 | 92.99% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | - | 0.9320 | 93.20% |
| CYP2C8 inhibition | + | 0.8092 | 80.92% |
| CYP inhibitory promiscuity | - | 0.8782 | 87.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7263 | 72.63% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8533 | 85.33% |
| Skin irritation | - | 0.8274 | 82.74% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6685 | 66.85% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.9201 | 92.01% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8010 | 80.10% |
| Acute Oral Toxicity (c) | IV | 0.4205 | 42.05% |
| Estrogen receptor binding | + | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.8314 | 83.14% |
| Thyroid receptor binding | - | 0.5116 | 51.16% |
| Glucocorticoid receptor binding | + | 0.5575 | 55.75% |
| Aromatase binding | - | 0.5809 | 58.09% |
| PPAR gamma | + | 0.6865 | 68.65% |
| Honey bee toxicity | - | 0.7533 | 75.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8695 | 86.95% |
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 | 98.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.78% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.56% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.61% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.32% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.26% | 86.33% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 92.65% | 89.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.42% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.78% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.08% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.09% | 95.83% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.18% | 97.28% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.94% | 98.35% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.57% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.30% | 95.78% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.18% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
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 | 101939795 |
| LOTUS | LTS0264951 |
| wikiData | Q105279054 |