Quercetin 3-laminaribioside
| Internal ID | a5201050-ab54-47eb-ac19-3f15477a82a8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m1/s1 |
| InChI Key | RAMYMBNTEMMDSX-IKQCVBCTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O17 |
| Molecular Weight | 626.50 g/mol |
| Exact Mass | 626.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -2.71 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| DTXSID001108536 |
| 171828-58-3 |
| 2-(3,4-Dihydroxyphenyl)-3-[(3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5736 | 57.36% |
| Caco-2 | - | 0.9286 | 92.86% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5848 | 58.48% |
| OATP2B1 inhibitior | - | 0.5582 | 55.82% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6818 | 68.18% |
| P-glycoprotein inhibitior | - | 0.5569 | 55.69% |
| P-glycoprotein substrate | - | 0.7213 | 72.13% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 0.6709 | 67.09% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.9047 | 90.47% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8829 | 88.29% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4157 | 41.57% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8297 | 82.97% |
| Acute Oral Toxicity (c) | IV | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | + | 0.7159 | 71.59% |
| Thyroid receptor binding | + | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | - | 0.4831 | 48.31% |
| Aromatase binding | + | 0.6384 | 63.84% |
| PPAR gamma | + | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.6976 | 69.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 99.65% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.86% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.02% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.90% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.89% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 87.96% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.35% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.94% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.98% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101683504 |
| NPASS | NPC249244 |
| LOTUS | LTS0076888 |
| wikiData | Q105232719 |