2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one
| Internal ID | 60921f45-0a38-400f-95d9-08b3a51167a5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2-[3-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one |
| SMILES (Canonical) | C1CC(=C(C(=O)C1)CCC(C2C(C(C(N2)CO)O)O)O)CCCCO |
| SMILES (Isomeric) | C1CC(=C(C(=O)C1)CCC(C2C(C(C(N2)CO)O)O)O)CCCCO |
| InChI | InChI=1S/C18H31NO6/c20-9-2-1-4-11-5-3-6-14(22)12(11)7-8-15(23)16-18(25)17(24)13(10-21)19-16/h13,15-21,23-25H,1-10H2 |
| InChI Key | IDNFDNMPJCCARF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H31NO6 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2a282e90-870b-11ee-ba94-99a9f4d6c02c.jpg "2D Structure of 2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.79% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.93% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.50% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.65% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.77% | 98.59% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.76% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.35% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.10% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.38% | 93.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.38% | 95.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.30% | 96.03% |
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 papyrifera |
| PubChem | 85198511 |
| LOTUS | LTS0250642 |
| wikiData | Q105111430 |