Daphneside
PubChem CID: 15101829
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| Compound Synonyms | DAPHNESIDE, 7,8-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)chromen-2-one, 7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one, CHEMBL1209490, 138771-94-5 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C21H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWXQCKPVCRTEHJ-AJVLEMDISA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.312 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.19 |
| Compound Name | Daphneside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 502.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.18746357142857217 |
| Inchi | InChI=1S/C21H26O14/c22-5-9-12(25)14(27)16(29)20(32-9)31-8-3-1-7-2-4-11(24)34-18(7)19(8)35-21-17(30)15(28)13(26)10(6-23)33-21/h1-4,9-10,12-17,20-23,25-30H,5-6H2/t9-,10-,12-,13-,14+,15+,16-,17-,20-,21+/m1/s1 |
| Smiles | C1=CC(=C(C2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all