Apuleirin
PubChem CID: 44258047
Connections displayed (default: 10).
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| Compound Synonyms | Apuleirin, 6-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one, CHEBI:186068, LMPK12110620, 34318-34-8 |
|---|---|
| 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 | 6-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUQUTQSJJJMRPS-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.306 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.435 |
| Compound Name | Apuleirin |
| 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/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3 |
| Smiles | COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)OC)OC |
| 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