4'-hydroxyphyllaemblicin B
Internal ID | 37876e4a-f5f3-4699-a887-4517700993b8 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S,3aR,4R,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate |
SMILES (Canonical) | CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)C(=O)[C@]4([C@@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
InChI | InChI=1S/C33H44O20/c1-12-11-47-32(8-16(12)48-27(43)13-2-4-15(36)5-3-13)31(45)33(46)19(37)6-14(7-20(33)53-32)28(44)52-30-26(24(41)22(39)18(10-35)50-30)51-29-25(42)23(40)21(38)17(9-34)49-29/h2-5,12,14,16-26,29-30,34-42,46H,6-11H2,1H3/t12-,14+,16+,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+,32+,33-/m1/s1 |
InChI Key | MXGZXGGMUXNJQR-ICLALRSMSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C33H44O20 |
Molecular Weight | 760.70 g/mol |
Exact Mass | 760.24259379 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | -3.00 |
CHEMBL556136 |
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 | 98.16% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.16% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.77% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 90.88% | 94.97% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.51% | 94.23% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.89% | 85.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.76% | 91.19% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.44% | 96.21% |
CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 86.28% | 93.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.83% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.46% | 90.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.53% | 95.89% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.33% | 96.90% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.16% | 94.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.05% | 97.25% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.83% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.19% | 92.50% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.06% | 94.00% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.88% | 97.53% |
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.
Phyllanthus emblica |
PubChem | 45271324 |
LOTUS | LTS0127521 |
wikiData | Q105174119 |