Dicerandrol A
PubChem CID: 10258888
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| Compound Synonyms | Dicerandrol A, CHEBI:65764, (5R,5'R,6R,6'R,10aR,10a'R)-1,1',8,8'-tetrahydroxy-10a,10a'-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyldiacetate, CHEMBL460126, Q27134250, [(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]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| 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]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C34H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMPJMYCHERZRLM-FNCICBJWSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.713 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.756 |
| Compound Name | Dicerandrol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 666.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.145118400000002 |
| Inchi | InChI=1S/C34H34O14/c1-13-9-19(39)25-29(43)23-21(47-33(25,11-35)31(13)45-15(3)37)7-5-17(27(23)41)18-6-8-22-24(28(18)42)30(44)26-20(40)10-14(2)32(46-16(4)38)34(26,12-36)48-22/h5-8,13-14,31-32,35-36,41-44H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/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)CO)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