(1S,8R,9R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
Internal ID | 51e2dd1f-4b7c-4676-948b-449812540362 |
Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
IUPAC Name | (1S,8R,9R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione |
SMILES (Canonical) | CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2 |
SMILES (Isomeric) | CC1C[C@H]2C3=C(CCC[C@H]3[C@@]14CC(OC4=O)C5=COC=C5)C(=O)O2 |
InChI | InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10?,13-,14+,15?,19-/m1/s1 |
InChI Key | XJRMFKRYVTYFPN-DGHOPUIGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H20O5 |
Molecular Weight | 328.40 g/mol |
Exact Mass | 328.13107373 g/mol |
Topological Polar Surface Area (TPSA) | 65.70 Ų |
XlogP | 2.30 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL2039 | P27338 | Monoamine oxidase B | 98.97% | 92.51% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.26% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.11% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.90% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.38% | 97.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.73% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.36% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 81.07% | 98.95% |
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.
Teucrium betonicum |
Teucrium bicolor |
Teucrium canadense |
Teucrium chamaedrys |
Teucrium intricatum |
Teucrium subspinosum |
PubChem | 137705202 |
LOTUS | LTS0039799 |
wikiData | Q104394685 |