Vogelin E
PubChem CID: 10904337
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| Compound Synonyms | VOGELIN E, 5,7-dihydroxy-3-(4-hydroxy-3-((E)-4-hydroxy-3-methylbut-2-enyl)phenyl)chromen-4-one, 5,7-dihydroxy-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]chromen-4-one, CHEMBL459026, SCHEMBL5027341, 410532-96-6 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEQDXCVCMNDZJU-BIIKFXOESA-N |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Vogelin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8349042153846162 |
| Inchi | InChI=1S/C20H18O6/c1-11(9-21)2-3-13-6-12(4-5-16(13)23)15-10-26-18-8-14(22)7-17(24)19(18)20(15)25/h2,4-8,10,21-24H,3,9H2,1H3/b11-2+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)/CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthotroche Myoporoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Flexus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrina Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helenium Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Digynum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hypericum Caprifoliatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nannoglottis Ravida (Plant) Rel Props:Source_db:cmaup_ingredients