Peniisocoumarin G
PubChem CID: 139590017
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| Compound Synonyms | Peniisocoumarin G, CHEMBL4172469, 5,6,8-trihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one, 5,6,8-trihydroxy-3-((2S)-2-hydroxypropyl)isochromen-1-one, CHEBI:209636, BDBM50321311 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5,6,8-trihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZARADUGOWQTXRW-YFKPBYRVSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.142 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.08 |
| Compound Name | Peniisocoumarin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 252.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8466875111111112 |
| Inchi | InChI=1S/C12H12O6/c1-5(13)2-6-3-7-10(12(17)18-6)8(14)4-9(15)11(7)16/h3-5,13-16H,2H2,1H3/t5-/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=C(C(=CC(=C2O)O)O)C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients