3-[7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-6-yl]propanoic acid
PubChem CID: 10548876
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-6-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C18H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUVPABKYRXLOGT-BWOYXGKQSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.145 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.052 |
| Compound Name | 3-[7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-6-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9236643428571436 |
| Inchi | InChI=1S/C18H22O10/c1-25-17-9(2-3-12(20)21)10(6-8-4-5-26-16(8)17)27-18-15(24)14(23)13(22)11(7-19)28-18/h4-6,11,13-15,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/t11-,13-,14+,15-,18-/m1/s1 |
| Smiles | COC1=C2C(=CC(=C1CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=CO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients