[2,4-dihydroxy-6-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
PubChem CID: 162864269
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2,4-dihydroxy-6-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C19H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCXXIROIENJKKR-BIIJJZAFSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.467 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.549 |
| Compound Name | [2,4-dihydroxy-6-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.694474857142857 |
| Inchi | InChI=1S/C19H20O9/c20-8-13-16(24)17(25)18(26)19(28-13)27-12-7-10(21)6-11(22)14(12)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2/t13-,16+,17-,18-,19+/m0/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients