Bergenin hydrate
PubChem CID: 6419883
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| Compound Synonyms | Bergenin hydrate, BERGENIN MONOHYDRATE, 98, Bengenin (monohydrate), Prestwick_64, MLS002154011, SCHEMBL5815013, CHEMBL1402585, HMS1570D03, HMS2097D03, HMS2231G14, HMS3369F01, SMR001233339, 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, hydrate |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P84022, Q9NUW8 |
| Iupac Name | 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, hydrate |
| Prediction Hob | 0.0 |
| Molecular Formula | C14H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCWSXSAFDSGKAT-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.782 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.106 |
| Compound Name | Bergenin hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 346.29 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1327856000000007 |
| Inchi | InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12, /h2,6,8,10,12-13,15-19H,3H2,1H3, 1H2 |
| Smiles | COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O.O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glechoma Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all