3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one
PubChem CID: 49771193
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| Compound Synonyms | Isatan B, Isatan B, 6, SCHEMBL19129829, BDBM86106, 3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C14H15NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHWQTWBZNABQTO-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -1.786 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.092 |
| Compound Name | 3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 293.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9790478571428571 |
| Inchi | InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Florentina (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all