Dodonaeaside B
PubChem CID: 46883105
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dodonaeaside B, CHEMBL1079016 |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C57H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCRVDLCWSSFGLY-VCUUFROFSA-N |
| Fcsp3 | 0.8771929824561403 |
| Logs | -3.238 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.523 |
| Compound Name | Dodonaeaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1140.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1140.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1141.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.989509600000004 |
| Inchi | InChI=1S/C57H88O23/c1-12-24(2)46(70)78-44-43(79-50(71)56(11)25(3)80-56)51(4,5)19-27-26-13-14-31-53(8)17-16-33(52(6,7)30(53)15-18-54(31,9)55(26,10)20-32(61)57(27,44)23-60)74-49-42(77-48-38(66)36(64)34(62)28(21-58)72-48)40(39(67)41(76-49)45(68)69)75-47-37(65)35(63)29(22-59)73-47/h12-13,25,27-44,47-49,58-67H,14-23H2,1-11H3,(H,68,69)/b24-12-/t25-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,47+,48+,49-,53+,54-,55-,56-,57+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)[C@]9([C@H](O9)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients