6,8-Diglucopyranosyldiosmetin
| Internal ID | 4a4610c5-53f7-48a6-aae0-87c751d2c3d9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H32O16/c1-41-11-3-2-8(4-9(11)31)12-5-10(32)15-20(35)16(27-24(39)22(37)18(33)13(6-29)43-27)21(36)17(26(15)42-12)28-25(40)23(38)19(34)14(7-30)44-28/h2-5,13-14,18-19,22-25,27-31,33-40H,6-7H2,1H3 |
| InChI Key | GEFQDWALEWZTAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O16 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.38 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 6 |
| 6,8-Diglucopyranosyldiosmetin |
| 6,8-Diglucopyranosyl-3',5,7-trihydroxy-4'-methoxyflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6079 | 60.79% |
| Caco-2 | - | 0.8983 | 89.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5998 | 59.98% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9858 | 98.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4592 | 45.92% |
| P-glycoprotein inhibitior | - | 0.5682 | 56.82% |
| P-glycoprotein substrate | - | 0.6402 | 64.02% |
| CYP3A4 substrate | + | 0.6001 | 60.01% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | - | 0.8683 | 86.83% |
| CYP2C9 inhibition | - | 0.8641 | 86.41% |
| CYP2C19 inhibition | - | 0.8175 | 81.75% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | + | 0.7013 | 70.13% |
| CYP inhibitory promiscuity | - | 0.6320 | 63.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.8194 | 81.94% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | + | 0.6235 | 62.35% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7595 | 75.95% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9139 | 91.39% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7188 | 71.88% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | + | 0.7812 | 78.12% |
| Androgen receptor binding | + | 0.6700 | 67.00% |
| Thyroid receptor binding | - | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.7503 | 75.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | - | 0.4709 | 47.09% |
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 | 99.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.86% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.60% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.22% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.02% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.65% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.26% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.72% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74977720 |
| LOTUS | LTS0051119 |
| wikiData | Q105007142 |