1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]anthracene-9,10-dione
PubChem CID: 14211230
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]anthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYIQJFMCDIBYIH-CQYCCUBQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.95 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.898 |
| Compound Name | 1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]anthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9794684000000005 |
| Inchi | InChI=1S/C21H20O9/c1-8-16(24)19(27)20(28)21(30-8)29-7-9-5-11-15(13(23)6-9)18(26)14-10(17(11)25)3-2-4-12(14)22/h2-6,8,16,19-24,27-28H,7H2,1H3/t8-,16-,19+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zehntneri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dorstenia Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Soja (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients