8-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 118737367
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3425523 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | KPFNWRTUVXTKGI-SBAZPXHDSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | 8-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.756375200000002 |
| Inchi | InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-16-18(31)19(32)20(33)24(39-16)40-22-15(29)6-5-13-17(30)14(7-36-21(13)22)11-1-3-12(28)4-2-11/h1-7,16,18-20,23-25,27-29,31-35H,8-10H2/t16-,18-,19+,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C1[C@@]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O |
| Xlogp | -1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H28O14 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients