Bretschneideroside C
PubChem CID: 46938556
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| Compound Synonyms | Bretschneideroside C, (2R,3S,4S,5R,6R)-2-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-((4-hydroxy-3-methoxyphenyl)methoxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-hydroxy-3-methoxyphenyl)methoxy]oxane-3,4,5-triol, CHEMBL1223635 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-hydroxy-3-methoxyphenyl)methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C19H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFJAQXCOSBBPOT-OTCFHACESA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.507 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.073 |
| Compound Name | Bretschneideroside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5218360064516135 |
| Inchi | InChI=1S/C19H28O12/c1-27-11-4-9(2-3-10(11)21)5-28-17-15(24)14(23)13(22)12(31-17)6-29-18-16(25)19(26,7-20)8-30-18/h2-4,12-18,20-26H,5-8H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)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