Phyllaemblicin C
PubChem CID: 45273065
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| Compound Synonyms | Phyllaemblicin C, ((2S,3R,4S,5S,6R)-3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl) (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro(5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane)-6-carboxylate, [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate, CHEMBL557190, 307504-15-0 |
|---|---|
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.2 |
| Molecular Formula | C38H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCXKFKSCJVCPEU-DOYBARDJSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -2.651 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.494 |
| Compound Name | Phyllaemblicin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 876.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 876.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 876.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9047150852459074 |
| Inchi | InChI=1S/C38H52O23/c1-14-12-54-37(9-18(14)55-31(49)15-5-3-2-4-6-15)36(51)38(52)21(42)7-16(8-22(38)61-37)32(50)60-35-30(27(47)25(45)20(11-40)57-35)59-34-29(26(46)24(44)19(10-39)56-34)58-33-28(48)23(43)17(41)13-53-33/h2-6,14,16-30,33-35,39-48,52H,7-13H2,1H3/t14-,16+,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,33+,34+,35+,37+,38-/m1/s1 |
| Smiles | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)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[C@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all