3,4,4'-Trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
| Internal ID | ebc6f770-aa35-4f0d-b36c-9785be60d6bf |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid |
| SMILES (Canonical) | C1C(CC2C(C1O)C(C3(O2)CC(C(CO3)CO)O)(CO)O)C(=O)O |
| SMILES (Isomeric) | C1C(CC2C(C1O)C(C3(O2)CC(C(CO3)CO)O)(CO)O)C(=O)O |
| InChI | InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21) |
| InChI Key | YCATYHRROQAZDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O9 |
| Molecular Weight | 348.34 g/mol |
| Exact Mass | 348.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of 3,4,4'-Trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/de4d73c0-865d-11ee-89d3-25878ecb2e83.jpg "2D Structure of 3,4,4'-Trihydroxy-3,5'-bis(hydroxymethyl)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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.12% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.79% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.87% | 95.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.49% | 92.32% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.69% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.37% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.55% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.04% | 97.25% |
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 |
| Pteronia eenii |
| PubChem | 85382964 |
| LOTUS | LTS0182686 |
| wikiData | Q105238271 |