Bauhiniaside B
PubChem CID: 146116201
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| Compound Synonyms | Bauhiniaside B, 69261-84-3, AKOS040734501, 1-[2-Hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVORRJFRGNQTJB-QMCAAQAGSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Bauhiniaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0794858129032265 |
| Inchi | InChI=1S/C22H26O9/c1-29-13-5-2-12(3-6-13)4-9-16(24)15-8-7-14(10-17(15)25)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-23,25-28H,4,9,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Source_db:cmaup_ingredients