3,4'-Dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
| Internal ID | ad6bf08d-21f7-4a9d-9420-fc6a3ac8632f |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3,4'-dihydroxy-3,5'-bis(hydroxymethyl)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)CO)O |
| SMILES (Isomeric) | C1CC2C(CC1C(=O)O)OC3(C2(CO)O)CC(C(CO3)CO)O |
| InChI | InChI=1S/C15H24O8/c16-5-9-6-22-15(4-11(9)18)14(21,7-17)10-2-1-8(13(19)20)3-12(10)23-15/h8-12,16-18,21H,1-7H2,(H,19,20) |
| InChI Key | VUTLIYHSSWEGDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O8 |
| Molecular Weight | 332.35 g/mol |
| Exact Mass | 332.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of 3,4'-Dihydroxy-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/2023/11/880112c0-8822-11ee-bedd-99fd74805942.jpg "2D Structure of 3,4'-Dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.92% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.97% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.92% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.78% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.66% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.61% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.53% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.35% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.90% | 92.32% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.64% | 94.62% |
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 | 85313607 |
| LOTUS | LTS0100779 |
| wikiData | Q105297419 |