Saluenin
PubChem CID: 44259282
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| Compound Synonyms | Saluenin, Quercetin 3-xylosyl-(1->2)-rhamnosyl-(1->6)-glucoside, LMPK12112238 |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,4S,5S)-6-[[(2R,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Is Pains | True |
| Molecular Formula | C32H38O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGMKDZWNRZHVMT-UIZDWYJJSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Saluenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.196 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 742.196 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 742.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.008335507692312 |
| Inchi | InChI=1S/C32H38O20/c1-9-19(38)24(43)29(52-30-25(44)20(39)15(37)7-46-30)32(48-9)47-8-17-21(40)23(42)26(45)31(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9?,15-,17?,19+,20+,21-,23+,24?,25?,26?,29+,30+,31+,32-/m1/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O[C@H]6C([C@H]([C@@H](CO6)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients