Rubralide A
PubChem CID: 102516029
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| Compound Synonyms | Rubralide A, CHEBI:224583, (3R)-4,6-dihydroxy-3-methoxy-1-oxo-3H-2-benzofuran-5-carbaldehyde, (3R)-4,6-dihydroxy-3-methoxy-1-oxo-3H-2-benzouran-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-4,6-dihydroxy-3-methoxy-1-oxo-3H-2-benzofuran-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C10H8O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUYBFPKTBLSVBF-SNVBAGLBSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.949 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.604 |
| Compound Name | Rubralide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.032 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 224.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7722415999999996 |
| Inchi | InChI=1S/C10H8O6/c1-15-10-7-4(9(14)16-10)2-6(12)5(3-11)8(7)13/h2-3,10,12-13H,1H3/t10-/m1/s1 |
| Smiles | CO[C@H]1C2=C(C(=C(C=C2C(=O)O1)O)C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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