1,3,7-trihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 73346479
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| Compound Synonyms | CHEMBL2436932 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,7-trihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHOFSAMRRKVGMM-GKYWSENQSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.694 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.134 |
| Compound Name | 1,3,7-trihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-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 | -3.1287537333333337 |
| Inchi | InChI=1S/C19H18O11/c20-5-11-14(25)15(26)16(27)19(29-11)30-17-9(23)4-8(22)12-13(24)7-3-6(21)1-2-10(7)28-18(12)17/h1-4,11,14-16,19-23,25-27H,5H2/t11-,14-,15+,16-,19+/m0/s1 |
| Smiles | C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)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 Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all