[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 5315758
Connections displayed (default: 10).
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| Topological Polar Surface Area | 386.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C42H47O24+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXHTWSAVRXZJGF-WNUWHLRPSA-O |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 935.246 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 935.246 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 935.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9109134666666723 |
| Inchi | InChI=1S/C42H46O24/c43-12-25-30(52)33(55)35(57)40(62-25)60-23-10-18(47)9-22-19(23)11-24(37(59-22)16-7-20(48)29(51)21(49)8-16)61-42-39(34(56)31(53)26(13-44)64-42)66-41-36(58)38(32(54)27(14-45)63-41)65-28(50)6-3-15-1-4-17(46)5-2-15/h1-11,25-27,30-36,38-45,52-58H,12-14H2,(H4-,46,47,48,49,50,51)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35-,36-,38+,39-,40-,41+,42-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cayratia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients