(2R,3R,4R,5R)-2-[(1R)-4-(1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
| Internal ID | bb91cd77-4d75-4dac-8eef-836c23259873 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2R,3R,4R,5R)-2-[(1R)-4-(1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| SMILES (Canonical) | C1CCOC2(C1)CCCC(O2)CCCC(C3C(C(C(N3)CO)O)O)O |
| SMILES (Isomeric) | C1CCOC2(C1)CCCC(O2)CCC[C@H]([C@@H]3[C@H]([C@@H]([C@H](N3)CO)O)O)O |
| InChI | InChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-3-5-12-6-4-9-18(25-12)8-1-2-10-24-18/h12-17,19-23H,1-11H2/t12?,13-,14-,15-,16-,17-,18?/m1/s1 |
| InChI Key | LIWCKHSHUMELES-HUJYPYJOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H33NO6 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R)-2-[(1R)-4-(1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/86994860-85d3-11ee-9a62-9390718a1ac2.jpg "2D Structure of (2R,3R,4R,5R)-2-[(1R)-4-(1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.04% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.58% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.69% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.65% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.69% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.50% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.67% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.98% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.90% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.97% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.82% | 89.67% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.38% | 98.05% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.70% | 96.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.61% | 97.29% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.73% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.52% | 95.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.34% | 98.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.32% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.89% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.67% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.58% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.93% | 93.04% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.80% | 95.52% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.96% | 95.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.91% | 92.62% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.86% | 97.31% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.19% | 100.00% |
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.
| Broussonetia kazinoki |
| PubChem | 102120241 |
| LOTUS | LTS0275574 |
| wikiData | Q105152388 |