6,8-Bis[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
| Internal ID | de89e537-d0ff-4766-8a32-8292f501d60f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 6,8-bis[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O13/c26-6-12-17(30)21(34)24(37-12)15-19(32)14-10(29)5-11(8-1-3-9(28)4-2-8)36-23(14)16(20(15)33)25-22(35)18(31)13(7-27)38-25/h1-5,12-13,17-18,21-22,24-28,30-35H,6-7H2 |
| InChI Key | CYCBZRWDLPMQPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O13 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.12 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6,8-Bis[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/68-bis34-dihydroxy-5-hydroxymethyloxolan-2-yl-57-dihydroxy-2-4-hydroxyphenylchromen-4-one.jpg "2D Structure of 6,8-Bis[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7462 | 74.62% |
| Caco-2 | - | 0.9119 | 91.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6541 | 65.41% |
| OATP2B1 inhibitior | + | 0.5813 | 58.13% |
| OATP1B1 inhibitior | + | 0.7713 | 77.13% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6465 | 64.65% |
| P-glycoprotein inhibitior | - | 0.5637 | 56.37% |
| P-glycoprotein substrate | - | 0.8468 | 84.68% |
| CYP3A4 substrate | + | 0.5573 | 55.73% |
| CYP2C9 substrate | - | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.8729 | 87.29% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.8332 | 83.32% |
| CYP2C8 inhibition | + | 0.6440 | 64.40% |
| CYP inhibitory promiscuity | - | 0.6396 | 63.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.8699 | 86.99% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | + | 0.6266 | 62.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7019 | 70.19% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.6288 | 62.88% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6597 | 65.97% |
| Acute Oral Toxicity (c) | III | 0.4616 | 46.16% |
| Estrogen receptor binding | + | 0.7262 | 72.62% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5533 | 55.33% |
| Aromatase binding | + | 0.6692 | 66.92% |
| PPAR gamma | + | 0.7401 | 74.01% |
| Honey bee toxicity | - | 0.7790 | 77.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7263 | 72.63% |
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 | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.61% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.73% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.61% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.31% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.20% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.75% | 89.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.97% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.76% | 93.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.42% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.65% | 98.35% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.51% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14018804 |
| LOTUS | LTS0218433 |
| wikiData | Q104972244 |