Dicliripariside B
PubChem CID: 11972334
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| Compound Synonyms | Dicliripariside B, [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C31H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISVJQJMGKFYXBW-OQZZIDIHSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -3.984 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.915 |
| Compound Name | Dicliripariside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7650154936170255 |
| Inchi | InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3/t12-,20+,21+,22-,23-,24+,25+,27-,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients