2-[2-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID: 162933051
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[2-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C26H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBAIWYAZXCJAFD-QJDXYLBRSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.626 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.223 |
| Compound Name | 2-[2-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1915494878048807 |
| Inchi | InChI=1S/C26H28O15/c27-7-18-21(34)22(35)24(41-25-23(36)20(33)14(32)8-37-25)26(40-18)39-15-4-9(28)1-2-11(15)16-6-13(31)19-12(30)3-10(29)5-17(19)38-16/h1-6,14,18,20-30,32-36H,7-8H2/t14-,18-,20-,21+,22+,23+,24+,25+,26+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@@H]([C@@H](O[C@H]2OC3=C(C=CC(=C3)O)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients