3,6-Diglucopyranosyl-4',5,7-trihydroxyflavone
| Internal ID | 3f5c5ce7-6481-4f7d-ae4c-4354bc470e44 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O |
| InChI | InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)14-10(31)5-11-15(19(14)34)20(35)16(25(40-11)8-1-3-9(30)4-2-8)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-34,36-39H,6-7H2 |
| InChI Key | LXJLIJWTKFLSRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O15 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.39 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 5 |
| 3,6-Diglucopyranosylapigenin |
| 3,6-Diglucopyranosyl-4',5,7-trihydroxyflavone |
| 3,6-Di-b-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6251 | 62.51% |
| Caco-2 | - | 0.9198 | 91.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 0.5499 | 54.99% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.9752 | 97.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5644 | 56.44% |
| P-glycoprotein inhibitior | - | 0.5540 | 55.40% |
| P-glycoprotein substrate | - | 0.7918 | 79.18% |
| CYP3A4 substrate | + | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8760 | 87.60% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.9102 | 91.02% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.8203 | 82.03% |
| CYP inhibitory promiscuity | - | 0.7721 | 77.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8793 | 87.93% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | + | 0.6266 | 62.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7548 | 75.48% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8096 | 80.96% |
| Acute Oral Toxicity (c) | IV | 0.4242 | 42.42% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.7053 | 70.53% |
| Thyroid receptor binding | - | 0.4895 | 48.95% |
| Glucocorticoid receptor binding | + | 0.5908 | 59.08% |
| Aromatase binding | + | 0.6040 | 60.40% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.7880 | 78.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6549 | 65.49% |
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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.36% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.21% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.64% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.21% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.23% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.60% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.89% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.28% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.20% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 80.54% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.08% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.07% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74977439 |
| LOTUS | LTS0106245 |
| wikiData | Q105158880 |