(3S,4S)-5,6,7-trihydroxy-4-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID: 162838289
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-5,6,7-trihydroxy-4-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C11H10O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFQVELSUFGMXTC-KTCWOMIQSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.581 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.328 |
| Compound Name | (3S,4S)-5,6,7-trihydroxy-4-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 254.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.031419866666666 |
| Inchi | InChI=1S/C11H10O7/c1-3-6-4(2-5(12)7(13)8(6)14)11(17)18-9(3)10(15)16/h2-3,9,12-14H,1H3,(H,15,16)/t3-,9-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients