beta-D-glucopyranose, cyclic 3,6-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)
| Internal ID | 169452b1-15ca-4a8c-a4ee-db1ae1d875fc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(2S,3R,4S,5S,6S)-2-[5-(6-carboxy-2,3,4-trihydroxyphenoxy)-2-(6-formyl-2,3,4-trihydroxyphenyl)-4-hydroxybenzoyl]oxy-6-formyl-3,4,5-trihydroxyoxan-2-yl]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)O)C2=CC(=C(C=C2C(=O)OC3(C(C(C(C(O3)C=O)O)O)O)C4=C(C(=C(C=C4C(=O)O)O)O)O)OC5=C(C(=C(C=C5C(=O)O)O)O)O)O)C=O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)O)C2=CC(=C(C=C2C(=O)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)C=O)O)O)O)C4=C(C(=C(C=C4C(=O)O)O)O)O)OC5=C(C(=C(C=C5C(=O)O)O)O)O)O)C=O |
| InChI | InChI=1S/C34H26O23/c35-6-8-1-14(38)21(41)25(45)19(8)9-2-13(37)17(55-29-12(32(52)53)4-16(40)23(43)27(29)47)5-10(9)33(54)57-34(30(49)28(48)24(44)18(7-36)56-34)20-11(31(50)51)3-15(39)22(42)26(20)46/h1-7,18,24,28,30,37-49H,(H,50,51)(H,52,53)/t18-,24-,28+,30-,34+/m1/s1 |
| InChI Key | VKWURQVMXXDUDC-LBKKVMGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H26O23 |
| Molecular Weight | 802.60 g/mol |
| Exact Mass | 802.08648707 g/mol |
| Topological Polar Surface Area (TPSA) | 417.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 97.81% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.28% | 98.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.63% | 99.15% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.50% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.52% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.11% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.44% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.32% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.85% | 96.38% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.79% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.48% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.72% | 95.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.23% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.88% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.93% | 80.78% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.64% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Cunonia macrophylla |
| Euphorbia watanabei |
| Mallotus japonicus |
| Mallotus repandus |
| PubChem | 3036671 |
| LOTUS | LTS0177571 |
| wikiData | Q105288173 |