Globosuxanthone A
PubChem CID: 16046111
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| Compound Synonyms | Globosuxanthone A, CHEBI:68712, methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate, 1R*,2R*,8-trihydroxanthenone-1-carboxylic acid methyl ester, rel-methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate, MLS004257380, SLB09174, SMR003082512, HY-125727, CS-0093427, Q27137132, 1R*,2R*,8-trihydroxanthenone-1-carboxylate methyl ester, Methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEFOWMGZUBJFBY-BMIGLBTASA-N |
| Fcsp3 | 0.2 |
| Logs | -3.34 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.089 |
| Compound Name | Globosuxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 304.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.453638436363636 |
| Inchi | InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1 |
| Smiles | COC(=O)[C@@]1([C@@H](C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients