2,8-Dihydroxy-1,5,6-trimethoxyxanthen-9-one
PubChem CID: 76317201
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| Compound Synonyms | CHEMBL3093493, BDBM50611848 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dihydroxy-1,5,6-trimethoxyxanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C16H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOESAHHPMBOZJU-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2,8-Dihydroxy-1,5,6-trimethoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.119576982608696 |
| Inchi | InChI=1S/C16H14O7/c1-20-10-6-8(18)11-13(19)12-9(23-16(11)15(10)22-3)5-4-7(17)14(12)21-2/h4-6,17-18H,1-3H3 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jagera Pseudorhus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Linum Catharticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Myristica Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nothofagus Pumilio (Plant) Rel Props:Source_db:cmaup_ingredients