schiprolactone A
Internal ID | 7bf4d846-cc4d-421c-b828-0cb4995384e5 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-16-yl]ethyl] acetate |
SMILES (Canonical) | CC(=O)OC(C)(C1CCC2(C1(CCC3=C2CCC4C(=C3)C=CC(=O)OC4(C)C)C)C)C5C6CC(C6)C(=O)O5 |
SMILES (Isomeric) | CC(=O)O[C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)C)C)[C@H]5C6CC(C6)C(=O)O5 |
InChI | InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21?,22?,23-,25+,27-,30+,31-,32+/m1/s1 |
InChI Key | XVPNHPJRBZKAFN-ABHCLWBLSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C32H42O6 |
Molecular Weight | 522.70 g/mol |
Exact Mass | 522.29813906 g/mol |
Topological Polar Surface Area (TPSA) | 78.90 Ų |
XlogP | 5.10 |
(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]hept-2-yl]-1-[(3S,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-3-yl]ethyl acetate |
341492-87-3 |
schiprolactoneA |
CHEBI:66430 |
Q27134991 |
![2D Structure of schiprolactone A 2D Structure of schiprolactone A](https://plantaedb.com/storage/docs/compounds/2023/11/schiprolactone-a.jpg)
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 | 99.09% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.66% | 93.04% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.57% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.46% | 96.09% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.82% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.46% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.39% | 94.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.22% | 92.62% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
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.
Schisandra propinqua |
PubChem | 70697836 |
LOTUS | LTS0105429 |
wikiData | Q27134991 |