Albibrissinoside A
PubChem CID: 11479347
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| Compound Synonyms | Albibrissinoside A, CHEBI:65378, 3,4,5-trimethoxyphenyl-1-O-beta-D-(5-O-syringoyl)-apiofuranosyl-(1->2)-beta-D-glucopyranoside, 3,4,5-trimethoxyphenyl 2-O-[(2S,3R,4S)-3,4-dihydroxy-4-{[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]methyl}tetrahydrofuran-2-yl]-beta-D-glucopyranoside, [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate, ((3S,4R,5S)-5-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate, 3,4,5-trimethoxyphenyl 2-O-((2S,3R,4S)-3,4-dihydroxy-4-(((4-hydroxy-3,5-dimethoxybenzoyl)oxy)methyl)tetrahydrofuran-2-yl)-beta-D-glucopyranoside, Q27133823, 848487-35-4 |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| 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-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C29H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBCYGUJDJLOLKR-RRMXGVNISA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -3.301 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.156 |
| Compound Name | Albibrissinoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 658.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.016000678260871 |
| Inchi | InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)31)26(35)42-11-29(36)12-43-28(25(29)34)46-24-22(33)21(32)19(10-30)45-27(24)44-14-8-17(39-3)23(41-5)18(9-14)40-4/h6-9,19,21-22,24-25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,24-,25+,27-,28+,29-/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)OC)OC)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