5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenolate
PubChem CID: 46926173
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | IOUVKUPGCMBWBT-QNDFHXLGSA-M |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.129 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 435.129 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 435.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenolate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.7041626129032266 |
| Inchi | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/p-1/t16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCC(=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-])O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H23O10- |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kalmia Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients