[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl] sulfate
PubChem CID: 21676165
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H11O11S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORORUIBIFGBBGD-UHFFFAOYSA-M |
| Fcsp3 | 0.0625 |
| Logs | -2.748 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.363 |
| Compound Name | [2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.002 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 411.002 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 411.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.153841142857143 |
| Inchi | InChI=1S/C16H12O11S/c1-25-15-9(19)5-10-11(12(15)20)13(21)16(27-28(22,23)24)14(26-10)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)/p-1 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OS(=O)(=O)[O-])C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ibervillea Sonorae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronicastrum Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients