Bergenin monohydrate
PubChem CID: 201412
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| Compound Synonyms | Bergenin monohydrate, 108032-11-7, 5956-63-8, DTXSID9045550, (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, hydrate, Bengenin (monohydrate), NCGC00017025-01, bergenin water solvate, starbld0009676, CHEMBL3181911, DTXCID7025550, Tox21_110743, MFCD00167248, AKOS030504234, Pyrano(3,2-c)(2)benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, hydrate, CAS-108032-11-7, SR-01000789834-7, 4-methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl) pyran-2-yl]-alpha-resorcylic acid delta-lactone monohydrate |
|---|---|
| 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 | 5.0 |
| Uniprot Id | P27695 |
| Iupac Name | (2R,3S,4S,4aR,10bS)-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-YOKSUNLASA-N |
| Fcsp3 | 0.5 |
| Logs | -1.505 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.167 |
| Compound Name | Bergenin monohydrate |
| 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/t6-,8-,10+,12+,13-, /m1./s1 |
| Smiles | COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](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