3,4,5-Trihydroxy-9H-xanthen-9-one
PubChem CID: 46209537
Connections displayed (default: 10).
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| Compound Synonyms | 3,4,5-Trihydroxy-9H-xanthen-9-one, 277754-48-0, 3,4,5-trihydroxyxanthone, SCHEMBL151934, CHEMBL3704818, BDBM174833, US9114126, MB5, F13519 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P54710 |
| Iupac Name | 3,4,5-trihydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYXLJFKBGTVCHD-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.533 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.84 |
| Compound Name | 3,4,5-Trihydroxy-9H-xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 244.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4668079555555558 |
| Inchi | InChI=1S/C13H8O5/c14-8-5-4-7-10(16)6-2-1-3-9(15)12(6)18-13(7)11(8)17/h1-5,14-15,17H |
| Smiles | C1=CC2=C(C(=C1)O)OC3=C(C2=O)C=CC(=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cirsium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dipentodon Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hypericum Oblongifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pericome Caudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Lanceifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all