[(2S,3S,4S,5R,6S)-2-carboxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl] sulfate
PubChem CID: 5318669
Connections displayed (default: 10).
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| Topological Polar Surface Area | 302.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-2-carboxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C22H18O18S2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MANWEJPUTNQLGH-CPSAJTAXSA-L |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.627 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.811 |
| Compound Name | [(2S,3S,4S,5R,6S)-2-carboxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 633.993 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 633.993 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8129171619047635 |
| Inchi | InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t15-,18-,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)OS(=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