Gentiabavaroside
PubChem CID: 44577325
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| Compound Synonyms | Gentiabavaroside, 2-hydroxy-1,6-dimethoxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyxanthen-9-one, 2-hydroxy-1,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one, CHEMBL501591 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-hydroxy-1,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C26H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKMQUWHBRDHCSO-PVSYHSAYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.067 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.235 |
| Compound Name | Gentiabavaroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 582.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.52405112682927 |
| Inchi | InChI=1S/C26H30O15/c1-35-9-5-13-16(20(31)17-12(39-13)4-3-10(27)24(17)36-2)14(6-9)40-26-23(34)21(32)19(30)15(41-26)8-38-25-22(33)18(29)11(28)7-37-25/h3-6,11,15,18-19,21-23,25-30,32-34H,7-8H2,1-2H3/t11-,15-,18+,19-,21+,22-,23-,25+,26-/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C=CC(=C5OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all