[(2S,3R,4S,5S,6S)-6-carboxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfate
PubChem CID: 5318671
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6S)-6-carboxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H19O15S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRHYTEAKTRSKAB-LQKXZRDHSA-M |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.689 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.021 |
| Compound Name | [(2S,3R,4S,5S,6S)-6-carboxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxyoxan-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 555.044 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 555.044 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 555.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0766441473684223 |
| Inchi | InChI=1S/C22H20O15S/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32)/p-1/t15-,16-,19-,20+,22+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C2=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)O)O)OS(=O)(=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients