Dicerandrol B
PubChem CID: 10055578
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| Compound Synonyms | Dicerandrol B, CHEBI:65765, (5R,5'R,6R,6'R,10aR,10a'R)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-10a'-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate, CHEMBL498888, Q27134252, [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C36H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPEWXLLVRGMQRM-NKSNWBLISA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.255 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.03 |
| Compound Name | Dicerandrol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.621965447058827 |
| Inchi | InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,43-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients