3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone
PubChem CID: 44259050
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| Compound Synonyms | 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone, 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano(2,3:7,6)flavone, 5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, 5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, LMPK12111993, 108803-53-8 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJQNLYIIAXPVHU-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.409 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.732 |
| Compound Name | 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.442505015384616 |
| Inchi | InChI=1S/C20H16O6/c1-20(2)8-7-12-13(26-20)9-14-15(16(12)22)17(23)18(24)19(25-14)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients