(3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-8-methoxy-6-methyl-2H-chromen-4-one
PubChem CID: 71625779
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| Compound Synonyms | CHEMBL2385400 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-8-methoxy-6-methyl-2H-chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJLKHEXGKXUNTN-SFHVURJKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-8-methoxy-6-methyl-2H-chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.669077 |
| Inchi | InChI=1S/C18H18O7/c1-9-13(20)12-15(16(24-2)14(9)21)25-8-18(23,17(12)22)7-10-3-5-11(19)6-4-10/h3-6,19-21,23H,7-8H2,1-2H3/t18-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O)OC)OC[C@](C2=O)(CC3=CC=C(C=C3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients