(2S,3R,4S,5R)-5-[3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2,3,4,5-tetrahydroxypentanal
PubChem CID: 162913626
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-5-[3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2,3,4,5-tetrahydroxypentanal |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNROWLSFCIYGRD-VDVWYFBOSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.783 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.395 |
| Compound Name | (2S,3R,4S,5R)-5-[3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2,3,4,5-tetrahydroxypentanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.146737678787879 |
| Inchi | InChI=1S/C21H20O12/c1-31-13-3-2-8(4-10(13)23)20-18(28)17(27)15-11(24)5-9(6-14(15)33-20)32-21(30)19(29)16(26)12(25)7-22/h2-7,12,16,19,21,23-26,28-30H,1H3/t12-,16-,19+,21-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients