3,4'-Dihydroxy-3-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
| Internal ID | 7ef2921b-4191-4859-af23-228ca8a441d5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid |
| SMILES (Canonical) | C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)COC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)COC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29) |
| InChI Key | MKVQPLIMYJILBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O13 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -3.60 |
| There are no found synonyms. |
![2D Structure of 3,4'-Dihydroxy-3-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b13a23b0-8652-11ee-9329-e904258ac153.jpg "2D Structure of 3,4'-Dihydroxy-3-(hydroxymethyl)-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.67% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.72% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.13% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.91% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.40% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.35% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.18% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.80% | 92.32% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.28% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.21% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.78% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.87% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.42% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.06% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.33% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.17% | 90.17% |
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.
| Phyllanthus emblica |
| PubChem | 85380214 |
| LOTUS | LTS0174357 |
| wikiData | Q105166255 |