Camelliquercetiside B
PubChem CID: 57384054
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Camelliquercetiside B, ((2S,3R,4S,5S,6R)-6-(((2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxymethyl)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-4,5-dihydroxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL1957047 |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C42H46O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMFFYFPHHRLGQM-SLBAZVKTSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.727 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.097 |
| Compound Name | Camelliquercetiside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.243 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 918.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.198264938461542 |
| Inchi | InChI=1S/C42H46O23/c1-15-28(50)37(64-41-34(56)32(54)29(51)24(13-43)61-41)35(57)40(59-15)58-14-25-30(52)33(55)39(63-26(49)9-4-16-2-6-18(44)7-3-16)42(62-25)65-38-31(53)27-22(48)11-19(45)12-23(27)60-36(38)17-5-8-20(46)21(47)10-17/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,37+,39+,40+,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all