1,3,5,8-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
PubChem CID: 92029589
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,5,8-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C19H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSYIVIDUPFBVAP-GQUFLPFZSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.596 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.071 |
| Compound Name | 1,3,5,8-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 422.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7852537333333336 |
| Inchi | InChI=1S/C19H18O11/c20-4-9-13(24)16(27)17(28)19(30-9)11-7(23)3-8-12(15(11)26)14(25)10-5(21)1-2-6(22)18(10)29-8/h1-3,9,13,16-17,19-24,26-28H,4H2/t9-,13-,16+,17-,19+/m1/s1 |
| Smiles | C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients