Iriflophenone 3-C-(2'',6''-di-O-galloyl)glucoside
| Internal ID | 401c5987-5c05-431f-ae46-c4d3ed9fd016 |
| 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-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2/t21-,27-,29+,30+,31-/m1/s1 |
| InChI Key | KSLXEOVMWLSIDW-QGJGNJNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H28O18 |
| Molecular Weight | 712.60 g/mol |
| Exact Mass | 712.12756404 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 8 |
| Iriflophenone 3-C-(2'',6''-di-O-galloyl)glucoside |
| [3-[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]-2,4,6-trihydroxyphenyl](4-hydroxyphenyl)methanone |
| 92631-87-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7314 | 73.14% |
| Caco-2 | - | 0.9092 | 90.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 0.5617 | 56.17% |
| OATP1B1 inhibitior | - | 0.4183 | 41.83% |
| OATP1B3 inhibitior | + | 0.8056 | 80.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7941 | 79.41% |
| P-glycoprotein inhibitior | + | 0.7098 | 70.98% |
| P-glycoprotein substrate | - | 0.7469 | 74.69% |
| CYP3A4 substrate | + | 0.6059 | 60.59% |
| CYP2C9 substrate | - | 0.8109 | 81.09% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.9032 | 90.32% |
| CYP2C9 inhibition | - | 0.8016 | 80.16% |
| CYP2C19 inhibition | - | 0.9140 | 91.40% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.9338 | 93.38% |
| CYP2C8 inhibition | + | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | - | 0.7871 | 78.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7276 | 72.76% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8726 | 87.26% |
| Skin irritation | - | 0.8471 | 84.71% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7200 | 72.00% |
| Micronuclear | + | 0.6966 | 69.66% |
| Hepatotoxicity | - | 0.6949 | 69.49% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.9155 | 91.55% |
| Acute Oral Toxicity (c) | III | 0.6755 | 67.55% |
| Estrogen receptor binding | + | 0.7148 | 71.48% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4747 | 47.47% |
| Aromatase binding | - | 0.5881 | 58.81% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9318 | 93.18% |
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 | 98.72% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.26% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.35% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.55% | 95.93% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.33% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.47% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.73% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.33% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.29% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.90% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.23% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.69% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.07% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.67% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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