(2R)-2-[(3S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid
PubChem CID: 25255065
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| Compound Synonyms | SCHEMBL23712830, AKOS037514508 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(3S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C14H12O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COZMWVAACFYLBI-RVEJGNBFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.185 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.175 |
| Compound Name | (2R)-2-[(3S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.038 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 356.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3859818000000002 |
| Inchi | InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8?,11+/m1/s1 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)C([C@H](OC2=O)C(=O)O)[C@@H](CC(=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 - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients