Xanthopupurin 3-O-beta-D-glucoside
PubChem CID: 44575697
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| Compound Synonyms | CHEMBL483826, Xanthopupurin 3-O-beta-D-glucoside |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVYMTRGKWWWUAR-DBTZYBQZSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.379 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.271 |
| Compound Name | Xanthopupurin 3-O-beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0098078965517243 |
| Inchi | InChI=1S/C20H18O9/c21-7-13-17(25)18(26)19(27)20(29-13)28-8-5-11-14(12(22)6-8)16(24)10-4-2-1-3-9(10)15(11)23/h1-6,13,17-22,25-27H,7H2/t13-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all