Catechin 7-O-apiofuranoside
PubChem CID: 21676366
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| Compound Synonyms | Catechin 7-O-apiofuranoside, Catechin 7-apioside, 81905-13-7, (2R,3S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol, (2R,3S)-7-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)chroman-3,5-diol, (2R,3S)-7-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol, CHEBI:169092, LMPK12020058, AKOS040734312, NS00097541, NCGC00385223-01!(2R,3S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZEIRJMOKXRLCR-AXDKOMKPSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.544 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.131 |
| Compound Name | Catechin 7-O-apiofuranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8166932000000007 |
| Inchi | InChI=1S/C20H22O10/c21-7-20(27)8-28-19(18(20)26)29-10-4-13(23)11-6-15(25)17(30-16(11)5-10)9-1-2-12(22)14(24)3-9/h1-5,15,17-19,21-27H,6-8H2/t15-,17+,18-,19-,20+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients