seguinoside E
PubChem CID: 46881014
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| Compound Synonyms | seguinoside E, CHEMBL1087665 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHLYEKXECGYZPR-SKZHQYEUSA-N |
| Fcsp3 | 0.52 |
| Rotatable Bond Count | 10.0 |
| Compound Name | seguinoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.311295810526317 |
| Inchi | InChI=1S/C25H32O13/c1-33-17-8-13(2-7-16(17)28)10-34-11-25(32)12-35-24(22(25)31)38-21-20(30)19(29)18(9-26)37-23(21)36-15-5-3-14(27)4-6-15/h2-8,18-24,26-32H,9-12H2,1H3/t18-,19-,20+,21-,22+,23-,24+,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)COC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC=C(C=C4)O)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients