(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid
PubChem CID: 5318665
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H18O18S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOKHDJUJQRSHRZ-SZCFVHRKSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.732 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.427 |
| Compound Name | (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 621.993 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 621.993 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 622.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5909758878048796 |
| Inchi | InChI=1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients