(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 5318666
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMYPSKWZWWORAM-MOOQUACASA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.332 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.546 |
| Compound Name | (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9945532941176474 |
| Inchi | InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16+,17+,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)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