Bretschneideroside B
PubChem CID: 46938555
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| Compound Synonyms | BRETSCHNEIDEROSIDE B, 4-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-3-hydroxybenzaldehyde, 4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzaldehyde, CHEMBL1223634 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C18H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNPKQZLEUUJVIJ-FQXXIRCGSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.036 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.858 |
| Compound Name | Bretschneideroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.37344360000000076 |
| Inchi | InChI=1S/C18H24O12/c19-4-8-1-2-10(9(21)3-8)29-16-14(24)13(23)12(22)11(30-16)5-27-17-15(25)18(26,6-20)7-28-17/h1-4,11-17,20-26H,5-7H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C=O)O)O)O)O)O)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all