(2R,3S)-Pteroside C
PubChem CID: 137634944
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| Compound Synonyms | (2R,3S)-Pteroside C, CHEMBL4059938, AKOS040734531 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKDMMOFAMUXTQZ-OSXNPXCISA-N |
| Fcsp3 | 0.65 |
| Logs | -1.981 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.455 |
| Compound Name | (2R,3S)-Pteroside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0256746285714287 |
| Inchi | InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15+,17-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients