Apulein
PubChem CID: 21637667
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| Compound Synonyms | Apulein, 20362-24-7, LMPK12113058, DB-345960, 2',5'-dihydroxy-3,5,6,7,4'-pentamethoxyflavone, 2-(2,5-dihydroxy-4-methoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one, 2-(2,5-Dihydroxy-4-methoxyphenyl)-3,5,6,7-tetramethoxy-4h-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,5-dihydroxy-4-methoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSDPDMPAMXKDMZ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.59 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.349 |
| Compound Name | Apulein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.594176062068966 |
| Inchi | InChI=1S/C20H20O9/c1-24-12-7-10(21)9(6-11(12)22)17-20(28-5)16(23)15-13(29-17)8-14(25-2)18(26-3)19(15)27-4/h6-8,21-22H,1-5H3 |
| Smiles | COC1=C(C=C(C(=C1)O)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Monochlamys (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baileya Pauciradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Yemense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients