(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 10457684
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPXOUFFMSLZOLE-WUQIJIJDSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.601 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.326 |
| Compound Name | (2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.758540070588236 |
| Inchi | InChI=1S/C24H28O10/c1-10-18(27)17-14(26)8-15(12-4-6-13(31-3)7-5-12)32-23(17)11(2)22(10)34-24-21(30)20(29)19(28)16(9-25)33-24/h4-7,15-16,19-21,24-25,27-30H,8-9H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=CC=C(C=C4)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients