CID 101679037
Internal ID | 49a1ce26-4478-4608-97c1-ec6bf92ba00c |
Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
IUPAC Name | |
SMILES (Canonical) | CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CCC(C25CO5)O)COC(=O)C)O |
SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CC[C@@H]([C@]25CO5)O)COC(=O)C)O |
InChI | InChI=1S/C22H28O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-18,24-25H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,18+,20-,21+,22-/m1/s1 |
InChI Key | XXWCCBODRGGARI-DUGQJLNZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H28O8 |
Molecular Weight | 420.50 g/mol |
Exact Mass | 420.17841785 g/mol |
Topological Polar Surface Area (TPSA) | 119.00 Ų |
XlogP | 0.60 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.82% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.29% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.29% | 94.80% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.72% | 90.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.54% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.24% | 97.25% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.95% | 94.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.29% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
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 gracile |
Teucrium polium |
PubChem | 101679037 |
LOTUS | LTS0235428 |
wikiData | Q105344235 |