Berkazaphilone A
PubChem CID: 57379196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Berkazaphilone A, (7S,8R,8aR)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one, (7S,8R,8aR)-8-hydroxy-7-methyl-3-((E)-prop-1-enyl)-1,7,8,8a-tetrahydroisochromen-6-one, CHEBI:189263, 1356849-28-9 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7S,8R,8aR)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C13H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHORXUQBNMRTBR-HKBNWMJQSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.838 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.262 |
| Compound Name | Berkazaphilone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8326615999999996 |
| Inchi | InChI=1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11+,13+/m1/s1 |
| Smiles | C/C=C/C1=CC2=CC(=O)[C@H]([C@@H]([C@H]2CO1)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients