5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 162855553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXUHDKDDHQURGH-DERWQMDGSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.963 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.572 |
| Compound Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.841670314285715 |
| Inchi | InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3/t16-,18-,19+,20-,23-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients