(2S,3S,4S,5R,6S)-6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 11798847
Connections displayed (default: 10).
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| Topological Polar Surface Area | 224.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H18O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHQGSYHASOKDCF-BHWDSYMASA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.931 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.094 |
| Compound Name | (2S,3S,4S,5R,6S)-6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.075 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.644379694117647 |
| Inchi | InChI=1S/C21H18O13/c22-6-3-9(24)13-10(25)5-11(32-12(13)4-6)7-1-2-8(23)14(26)18(7)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-5,15-17,19,21-24,26-29H,(H,30,31)/t15-,16-,17+,19-,21+/m0/s1 |
| Smiles | C1=CC(=C(C(=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients