Maclurin 3-C-beta-glucoside
| Internal ID | 2a02aada-fad1-4d47-92d4-0afcae02691d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (3,4-dihydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone |
| SMILES (Canonical) | C1=CC(=C(C=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2/t11-,15-,17+,18-,19+/m1/s1 |
| InChI Key | VYGJDASIWDWDAM-ZJKJAXBQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H20O11 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.04 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 4 |
| CHEMBL3358631 |
| DTXSID301313346 |
| 3-beta-D-Glucopyranosyl-2,3',4,4',6-pentahydroxybenzophenone |
| 92631-83-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4894 | 48.94% |
| Caco-2 | - | 0.9321 | 93.21% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6608 | 66.08% |
| OATP2B1 inhibitior | + | 0.5866 | 58.66% |
| OATP1B1 inhibitior | + | 0.7899 | 78.99% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7736 | 77.36% |
| P-glycoprotein inhibitior | - | 0.8325 | 83.25% |
| P-glycoprotein substrate | - | 0.8945 | 89.45% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.7733 | 77.33% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.9327 | 93.27% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | + | 0.5405 | 54.05% |
| CYP inhibitory promiscuity | - | 0.6486 | 64.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7369 | 73.69% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.6162 | 61.62% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | + | 0.5410 | 54.10% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5081 | 50.81% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8040 | 80.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.5706 | 57.06% |
| Estrogen receptor binding | + | 0.6836 | 68.36% |
| Androgen receptor binding | + | 0.6235 | 62.35% |
| Thyroid receptor binding | + | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.7098 | 70.98% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6358 | 63.58% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7099 | 70.99% |
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 | 99.22% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.28% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.83% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.94% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 85.17% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.37% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101538363 |
| NPASS | NPC227485 |
| LOTUS | LTS0005698 |
| wikiData | Q105298976 |