(3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2H-chromen-4-one
PubChem CID: 71625780
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| Compound Synonyms | CHEMBL2385401 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2H-chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUXGIPNQUYTUBE-SFHVURJKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2H-chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9026832000000002 |
| Inchi | InChI=1S/C18H18O6/c1-9-14(20)10(2)16-13(15(9)21)17(22)18(23,8-24-16)7-11-3-5-12(19)6-4-11/h3-6,19-21,23H,7-8H2,1-2H3/t18-/m0/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)[C@@](CO2)(CC3=CC=C(C=C3)O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients