Munronin B
Internal ID | 4a64f730-9d5a-46d8-a447-c7e1c5cf9782 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
IUPAC Name | [(1R,3S,5R,7R,8R,9R,10R,15R)-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C2C(C(=C)C34C1(C(CC3O4)C5=CC(=O)OC5O)C)C(C=CC(=O)O2)(C)C6CC(=O)OC6(C)C |
SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@]34[C@@]1([C@@H](C[C@H]3O4)C5=CC(=O)OC5O)C)[C@](C=CC(=O)O2)(C)[C@H]6CC(=O)OC6(C)C |
InChI | InChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,21-24,33H,1,10-11H2,2-6H3/t15-,16-,17+,21+,22+,23-,24?,26-,27+,28+/m0/s1 |
InChI Key | QBKSPXLEBYOGMB-CLHFBQQZSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C28H32O10 |
Molecular Weight | 528.50 g/mol |
Exact Mass | 528.19954721 g/mol |
Topological Polar Surface Area (TPSA) | 138.00 Ų |
XlogP | 1.00 |
CHEMBL2269412 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.97% | 91.19% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.55% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.82% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.80% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.69% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 85.55% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.55% | 85.14% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.54% | 91.24% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.21% | 96.77% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
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.
Munronia pinnata |
PubChem | 11135190 |
LOTUS | LTS0138989 |
wikiData | Q105217863 |