Forsythenside A
PubChem CID: 11797786
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| Compound Synonyms | Forsythenside A, 202721-09-3, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy)oxan-2-yl)methyl 2-(4-hydroxyphenyl)acetate, AKOS040761746, CS-0149423 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGHHLKGLDXFSCV-QNDFHXLGSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.965 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.272 |
| Compound Name | Forsythenside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6419780000000006 |
| Inchi | InChI=1S/C22H26O10/c23-14-3-1-13(2-4-14)11-17(25)31-12-16-18(26)19(27)20(28)21(32-16)30-10-9-22(29)7-5-15(24)6-8-22/h1-8,16,18-21,23,26-29H,9-12H2/t16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients