5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
| Internal ID | 189c3e6f-d9dc-48a3-88f4-8743a8915768 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O13/c1-8-17(30)21(34)23(36)26(38-8)15-19(32)14-12(29)7-13(10-3-5-11(28)6-4-10)40-25(14)16(20(15)33)27-24(37)22(35)18(31)9(2)39-27/h3-9,17-18,21-24,26-28,30-37H,1-2H3/t8-,9-,17-,18-,21+,22+,23+,24-,26-,27-/m0/s1 |
| InChI Key | KBUZXDWTJJMXMB-GWWVDWBISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O13 |
| Molecular Weight | 562.50 g/mol |
| Exact Mass | 562.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/23fc3790-864c-11ee-b45c-3f22b0a538f8.jpg "2D Structure of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8901 | 89.01% |
| Caco-2 | - | 0.8648 | 86.48% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7208 | 72.08% |
| OATP2B1 inhibitior | - | 0.5530 | 55.30% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8521 | 85.21% |
| P-glycoprotein inhibitior | - | 0.5508 | 55.08% |
| P-glycoprotein substrate | - | 0.6938 | 69.38% |
| CYP3A4 substrate | + | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 0.6268 | 62.68% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | + | 0.6444 | 64.44% |
| CYP2C9 inhibition | - | 0.7805 | 78.05% |
| CYP2C19 inhibition | - | 0.8619 | 86.19% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | + | 0.7959 | 79.59% |
| CYP2C8 inhibition | + | 0.6474 | 64.74% |
| CYP inhibitory promiscuity | + | 0.5141 | 51.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6997 | 69.97% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8636 | 86.36% |
| Skin irritation | - | 0.5984 | 59.84% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | + | 0.6063 | 60.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6611 | 66.11% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7599 | 75.99% |
| Acute Oral Toxicity (c) | III | 0.4897 | 48.97% |
| Estrogen receptor binding | + | 0.7038 | 70.38% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | + | 0.5448 | 54.48% |
| Glucocorticoid receptor binding | + | 0.6719 | 67.19% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9142 | 91.42% |
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 | 98.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.10% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.82% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.80% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.56% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.84% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.08% | 85.11% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.39% | 89.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.64% | 99.15% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.02% | 98.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.72% | 93.10% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.04% | 91.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
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 | 163104688 |
| LOTUS | LTS0113394 |
| wikiData | Q105138540 |