[(R)-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] 2-methylpropanoate
Internal ID | c590ed73-14cc-4c34-b115-df37cee4f5f0 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
IUPAC Name | [(R)-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] 2-methylpropanoate |
SMILES (Canonical) | CC1C(C(C=C(C1=O)C(C2(CCC3(C(OC(=O)C=C3C2=O)C4=COC=C4)C)O)OC(=O)C(C)C)(C)C)CC(=O)OC |
SMILES (Isomeric) | C[C@@H]1[C@H](C(C=C(C1=O)[C@H]([C@]2(CC[C@]3([C@@H](OC(=O)C=C3C2=O)C4=COC=C4)C)O)OC(=O)C(C)C)(C)C)CC(=O)OC |
InChI | InChI=1S/C31H38O10/c1-16(2)28(36)41-27(19-14-29(4,5)20(12-22(32)38-7)17(3)24(19)34)31(37)10-9-30(6)21(25(31)35)13-23(33)40-26(30)18-8-11-39-15-18/h8,11,13-17,20,26-27,37H,9-10,12H2,1-7H3/t17-,20-,26+,27-,30-,31-/m1/s1 |
InChI Key | JKUPBJJCACXSMM-ASXDRAADSA-N |
Popularity | 2 references in papers |
Molecular Formula | C31H38O10 |
Molecular Weight | 570.60 g/mol |
Exact Mass | 570.24649740 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | 3.40 |
There are no found synonyms. |
![2D Structure of [(R)-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] 2-methylpropanoate 2D Structure of [(R)-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d657a270-86db-11ee-8d75-9f5d0fe36d79.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 | 98.67% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.71% | 85.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.14% | 90.17% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.91% | 94.80% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.76% | 83.82% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.53% | 97.25% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.60% | 95.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.19% | 91.07% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.09% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.01% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.81% | 94.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 80.82% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.59% | 95.56% |
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.
Xylocarpus granatum |
PubChem | 49831291 |
LOTUS | LTS0068108 |
wikiData | Q105130532 |