(2S,3R)-3-(3,4-dihydroxyphenyl)-2,6,8-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 57336522
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-3-(3,4-dihydroxyphenyl)-2,6,8-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBGKMAVZYFBMQE-WFASDCNBSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.244 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.182 |
| Compound Name | (2S,3R)-3-(3,4-dihydroxyphenyl)-2,6,8-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 304.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.775911163636364 |
| Inchi | InChI=1S/C15H12O7/c16-7-4-8-13(20)12(6-1-2-9(17)10(18)3-6)15(21)22-14(8)11(19)5-7/h1-5,12,15-19,21H/t12-,15-/m0/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(C2=O)C=C(C=C3O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nekemias Grossedentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Prunus Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients