(3S,4R,5R)-3-[9-(1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-one
| Internal ID | 8ce9def9-9822-4c99-9a57-613e45ec0700 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (3S,4R,5R)-3-[9-(1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-one |
| SMILES (Canonical) | CC1C(C(C(=O)O1)CCCCCCCCCC2=CC3=C(C=C2)OCO3)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H](C(=O)O1)CCCCCCCCCC2=CC3=C(C=C2)OCO3)O |
| InChI | InChI=1S/C21H30O5/c1-15-20(22)17(21(23)26-15)10-8-6-4-2-3-5-7-9-16-11-12-18-19(13-16)25-14-24-18/h11-13,15,17,20,22H,2-10,14H2,1H3/t15-,17+,20+/m1/s1 |
| InChI Key | ZWEUPJIIEPMLOM-SYNHAJSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5R)-3-[9-(1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s4r5r-3-9-13-benzodioxol-5-ylnonyl-4-hydroxy-5-methyloxolan-2-one.jpg "2D Structure of (3S,4R,5R)-3-[9-(1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.17% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.90% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.91% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.31% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.66% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.57% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.85% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.50% | 85.14% |
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.
| Virola surinamensis |
| PubChem | 163079518 |
| LOTUS | LTS0173669 |
| wikiData | Q105384876 |