[(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]isochromen-10-yl] acetate
Internal ID | e0d14299-581f-4e79-8b06-ab11c60ac845 |
Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
IUPAC Name | [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]isochromen-10-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C(CC(C2C1C3(CC(OC(=O)C3CC2)C4=COC=C4)C)OC5C(C(C(C(O5)CO)O)O)O)O |
SMILES (Isomeric) | CC(=O)O[C@H]1[C@H](C[C@H]([C@@H]2[C@@H]1[C@@]3(C[C@H](OC(=O)[C@@H]3CC2)C4=COC=C4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O)O |
InChI | InChI=1S/C26H36O12/c1-11(28)35-23-15(29)7-16(37-25-22(32)21(31)20(30)18(9-27)38-25)13-3-4-14-24(33)36-17(12-5-6-34-10-12)8-26(14,2)19(13)23/h5-6,10,13-23,25,27,29-32H,3-4,7-9H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+,20-,21+,22-,23+,25-,26-/m1/s1 |
InChI Key | WAJJNHUEVQGAOS-QDMZWKJISA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H36O12 |
Molecular Weight | 540.60 g/mol |
Exact Mass | 540.22067658 g/mol |
Topological Polar Surface Area (TPSA) | 185.00 Ų |
XlogP | -0.30 |
There are no found synonyms. |
![2D Structure of [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]isochromen-10-yl] acetate 2D Structure of [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]isochromen-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dfe4ac40-86b5-11ee-8e79-850251ec350a.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 | 98.69% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.15% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.82% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.32% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.02% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.71% | 92.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.99% | 91.24% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.56% | 97.79% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.93% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.79% | 95.83% |
CHEMBL2581 | P07339 | Cathepsin D | 81.56% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.27% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.24% | 97.25% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
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.
Tinospora sinensis |
PubChem | 163039263 |
LOTUS | LTS0187197 |
wikiData | Q105300263 |