3,4-dihydroglobosuxanthone A
PubChem CID: 44598034
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| Compound Synonyms | 3,4-dihydroglobosuxanthone A, CHEBI:213708, methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-3,4-dihydro-2H-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 | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H14O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZABNGICOOSPAKV-BMIGLBTASA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.968 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.816 |
| Compound Name | 3,4-dihydroglobosuxanthone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.503937636363636 |
| Inchi | InChI=1S/C15H14O7/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/h2-4,10,16-17,20H,5-6H2,1H3/t10-,15+/m1/s1 |
| Smiles | COC(=O)[C@@]1([C@@H](CCC2=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