(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 162991299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-6-methyl-8-[(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 | 1.0 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNLPLDZTBYDDJA-AWIBEHSHSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.952 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.418 |
| Compound Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-6-methyl-8-[(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 | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2322288000000006 |
| Inchi | InChI=1S/C22H24O10/c1-9-6-14(31-22-20(29)19(28)18(27)15(8-23)32-22)21-16(17(9)26)12(25)7-13(30-21)10-2-4-11(24)5-3-10/h2-6,13,15,18-20,22-24,26-29H,7-8H2,1H3/t13-,15+,18+,19-,20+,22+/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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