Pityrogrammin
PubChem CID: 14583638
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| Compound Synonyms | Pityrogrammin, 55601-60-0, 3,5,7-Trihydroxy-8-methoxy-6-methyl-2-phenyl-4H-1-benzopyran-4-one, FCA60160, LMPK12113085, AKOS040763228, DB-293883, 3,5,7-trihydroxy-8-methoxy-6-methyl-2-phenylchromen-4-one, 3,5,7-Trihydroxy-8-methoxy-6-methyl-2-phenyl-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-8-methoxy-6-methyl-2-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFIWRRATEOOANM-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -6.621 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.346 |
| Compound Name | Pityrogrammin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.828299208695652 |
| Inchi | InChI=1S/C17H14O6/c1-8-11(18)10-13(20)14(21)15(9-6-4-3-5-7-9)23-16(10)17(22-2)12(8)19/h3-7,18-19,21H,1-2H3 |
| Smiles | CC1=C(C2=C(C(=C1O)OC)OC(=C(C2=O)O)C3=CC=CC=C3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Smilax Aspera (Plant) Rel Props:Source_db:cmaup_ingredients