2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester
PubChem CID: 44577694
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| Compound Synonyms | 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester, CHEMBL469246, CHEBI:205095, methyl 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylate, 2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methylester |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | APZXMGSEKPQHCA-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | 2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.636158290909091 |
| Inchi | InChI=1S/C16H12O6/c1-7-6-10-12(13(14(7)18)16(20)21-2)15(19)11-8(17)4-3-5-9(11)22-10/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1O)C(=O)OC)C(=O)C3=C(C=CC=C3O2)O |
| Xlogp | 3.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H12O6 |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients