Pubescenoside B
PubChem CID: 11464887
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| Compound Synonyms | PUBESCENOSIDE B, [3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (3-(hydroxymethyl)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-3-en-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL480066, NGOIXUCFVRGSAM-RPBBZIPLSA-N, 850878-25-0 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [3-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGOIXUCFVRGSAM-RPBBZIPLSA-N |
| Fcsp3 | 0.45 |
| Logs | -0.875 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.315 |
| Compound Name | Pubescenoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6000112064516137 |
| Inchi | InChI=1S/C20H26O11/c1-10(7-21)15(9-29-20-19(28)18(27)17(26)14(8-22)31-20)30-16(25)5-3-11-2-4-12(23)13(24)6-11/h2-6,14-15,17-24,26-28H,1,7-9H2/b5-3+/t14-,15?,17-,18+,19-,20-/m1/s1 |
| Smiles | C=C(CO)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all