3-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 101371539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C17H17NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZZHOGRFRUCYQW-MDNXKNQGSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.17 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.04 |
| Compound Name | 3-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.09 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 379.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0016568666666674 |
| Inchi | InChI=1S/C17H17NO9/c19-12(20)5-13(21)25-7-11-14(22)15(23)16(24)17(27-11)26-10-6-18-9-4-2-1-3-8(9)10/h1-4,6,11,14,16-18,22,24H,5,7H2,(H,19,20)/t11-,14-,16-,17-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H](C(=O)[C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients