(Z)-3-[4-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyphenyl]prop-2-enoic acid
PubChem CID: 162870773
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-3-[4-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyphenyl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHMJMBPCCMPFDW-XMFQKSOQSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.874 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.874 |
| Compound Name | (Z)-3-[4-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyphenyl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0205096782608691 |
| Inchi | InChI=1S/C15H18O8/c16-7-10-14(12(19)13(20)15(21)23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13-,14-,15-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C\C(=O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Clarkeana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Pallasii (Plant) Rel Props:Source_db:cmaup_ingredients