Albibrissinoside B
PubChem CID: 11399341
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| Compound Synonyms | Albibrissinoside B, [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C27H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRSVTGBFRBXMAU-ODUOMTQPSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.058 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.568 |
| Compound Name | Albibrissinoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 614.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.69934022790698 |
| Inchi | InChI=1S/C27H34O16/c1-36-15-8-13(4-5-14(15)29)41-25-22(21(32)20(31)18(9-28)42-25)43-26-23(33)27(35,11-40-26)10-39-24(34)12-6-16(37-2)19(30)17(7-12)38-3/h4-8,18,20-23,25-26,28-33,35H,9-11H2,1-3H3/t18-,20-,21+,22-,23+,25-,26+,27-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)OC[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)OC)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients