9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-
PubChem CID: 5316798
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| Compound Synonyms | 1,3-dihydroxy-2-methoxyxanthone, 87339-74-0, CHEMBL3093489, 9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-, 6,8-Dihydroxy-7-methoxyxanthone, DTXSID10415707, 1,3-Dihydroxy-2-methoxy xanthone, BDBM50549274, HY-N12786, 1,3-dihydroxy-2-methoxy-xanthen-9-one, CS-1050896, G89206 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-2-methoxyxanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Target Id | NPT741 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C14H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVNLFOMDIZUYGA-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.053 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 258.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 258.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.011882957894737 |
| Inchi | InChI=1S/C14H10O5/c1-18-14-8(15)6-10-11(13(14)17)12(16)7-4-2-3-5-9(7)19-10/h2-6,15,17H,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Setschwanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients