7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,5-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
| Internal ID | a49d822a-01db-4fa2-8447-bf09b2e07cff |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,5-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-13-5-14(31)19-15(32)7-16(40-17(19)6-13)10-2-11(29)4-12(30)3-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 |
| InChI Key | VIZOIWONWPNYQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O15 |
| Molecular Weight | 596.50 g/mol |
| Exact Mass | 596.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.46 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,5-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/fce30f50-8598-11ee-be2c-e97ef45c69bc.jpg "2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,5-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4777 | 47.77% |
| Caco-2 | - | 0.9096 | 90.96% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.9714 | 97.14% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7545 | 75.45% |
| P-glycoprotein inhibitior | - | 0.8124 | 81.24% |
| P-glycoprotein substrate | - | 0.6814 | 68.14% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.5772 | 57.72% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7923 | 79.23% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9312 | 93.12% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.7727 | 77.27% |
| Androgen receptor binding | - | 0.6374 | 63.74% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | - | 0.4778 | 47.78% |
| Aromatase binding | + | 0.5297 | 52.97% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.6644 | 66.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.55% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.85% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.53% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.89% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.26% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.63% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.54% | 86.92% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.15% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.90% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.66% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.04% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74317169 |
| LOTUS | LTS0247889 |
| wikiData | Q105287114 |