(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID: 162848435
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 | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H18O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTWXOPWIRPTNAK-NFAMWBLDSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.951 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.379 |
| Compound Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-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 | -2.9027300941176475 |
| Inchi | InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)17-14(27)12(25)10-8(23)5-9(11(24)18(10)33-17)32-21-16(29)13(26)15(28)19(34-21)20(30)31/h1-5,13,15-16,19,21-24,26-29H,(H,30,31)/t13-,15-,16+,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients