3,4,5-Trimethoxyphenyl 2-O,6-O-bis(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
| Internal ID | 1afb1835-6f4d-4d60-95e1-3f8c681a99b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| InChI | InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3/t20-,23-,24+,26-,29-/m1/s1 |
| InChI Key | HGBGRHUFMIOHAP-QAJMKMLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30O17 |
| Molecular Weight | 650.50 g/mol |
| Exact Mass | 650.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| 3,4,5-Trimethoxyphenyl 2-O,6-O-bis(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside |
| beta-D-Glucopyranoside, 3,4,5-trimethoxyphenyl, 2,6-bis(3,4,5-trihydroxybenzoate) |
| 125288-23-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7687 | 76.87% |
| Caco-2 | - | 0.8641 | 86.41% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.6852 | 68.52% |
| OATP1B3 inhibitior | + | 0.8400 | 84.00% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8738 | 87.38% |
| P-glycoprotein inhibitior | + | 0.7118 | 71.18% |
| P-glycoprotein substrate | - | 0.7939 | 79.39% |
| CYP3A4 substrate | + | 0.6116 | 61.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.8572 | 85.72% |
| CYP2C9 inhibition | - | 0.8284 | 82.84% |
| CYP2C19 inhibition | - | 0.8915 | 89.15% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | + | 0.6691 | 66.91% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7420 | 74.20% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8741 | 87.41% |
| Skin irritation | - | 0.8811 | 88.11% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7385 | 73.85% |
| Micronuclear | + | 0.6266 | 62.66% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9282 | 92.82% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.9716 | 97.16% |
| Acute Oral Toxicity (c) | III | 0.7521 | 75.21% |
| Estrogen receptor binding | + | 0.7899 | 78.99% |
| Androgen receptor binding | + | 0.5693 | 56.93% |
| Thyroid receptor binding | + | 0.6356 | 63.56% |
| Glucocorticoid receptor binding | + | 0.7452 | 74.52% |
| Aromatase binding | + | 0.5828 | 58.28% |
| PPAR gamma | + | 0.6534 | 65.34% |
| Honey bee toxicity | - | 0.8502 | 85.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.8777 | 87.77% |
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 | 98.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.91% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.77% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.75% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.06% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.69% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.46% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.15% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.10% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.44% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.15% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.89% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.38% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.61% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102469980 |
| NPASS | NPC155525 |
| LOTUS | LTS0126886 |
| wikiData | Q105027667 |