7-hydroxy-6-methoxy-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 15559341
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| Compound Synonyms | SCHEMBL13096296 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 7-hydroxy-6-methoxy-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C16H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRSFLLTWRCYNNX-QJIMUJERSA-N |
| Fcsp3 | 0.4375 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 7-hydroxy-6-methoxy-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 370.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6949373846153851 |
| Inchi | InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16?/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fraxinus Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients