[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 163015090
Connections displayed (default: 10).
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| Topological Polar Surface Area | 369.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C41H52O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPRISLONVRWIDG-ZJDHXBILSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -3.201 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.186 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.285 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.285 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 928.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2534804461538505 |
| Inchi | InChI=1S/C41H52O24/c1-13-26(48)30(52)32(54)39(57-13)56-12-23-28(50)36(63-24-10-20(47)27(49)22(11-42)60-24)38(65-40-33(55)31(53)34(14(2)58-40)59-15(3)43)41(62-23)64-37-29(51)25-19(46)8-18(45)9-21(25)61-35(37)16-4-6-17(44)7-5-16/h4-9,13-14,20,22-24,26-28,30-34,36,38-42,44-50,52-55H,10-12H2,1-3H3/t13-,14-,20-,22+,23+,24-,26-,27+,28-,30+,31-,32+,33+,34-,36-,38+,39+,40-,41-/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[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)O)O)O[C@H]7C[C@@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acnistus Breviflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Albizia Inundata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garrya Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glinus Lotoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nassauvia Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onobrychis Cyri (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tipuana Tipu (Plant) Rel Props:Source_db:cmaup_ingredients