Phlorigidoside C
PubChem CID: 70686276
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| Compound Synonyms | Phlorigidoside C, 276691-32-8, CHEMBL2048531, HY-N9346, DA-56813, FS-10636, CS-0159494, methyl (1S,2R,4S,5S,6S,10S)-5-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,2R,4S,5S,6S,10S)-5-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -2.6 |
| Is Pains | False |
| Molecular Formula | C17H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZRXACBYBGKGNQ-GNDDPXJISA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Phlorigidoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.38538160000000127 |
| Inchi | InChI=1S/C17H24O11/c1-17-8-7(10(20)13(17)28-17)5(14(23)24-2)4-25-15(8)27-16-12(22)11(21)9(19)6(3-18)26-16/h4,6-13,15-16,18-22H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1 |
| Smiles | C[C@@]12[C@@H]3[C@H]([C@@H]([C@@H]1O2)O)C(=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients