3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 162844095
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | COBLDKHPVPAILF-ZEMPQXLOSA-N |
| Fcsp3 | 0.5588235294117647 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Compound Name | 3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.222 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 786.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.0866445272727296 |
| Inchi | InChI=1S/C34H42O21/c1-49-14-4-10(2-3-12(14)38)30-20(31-32(27(46)23(42)16(7-35)52-31)55-34-29(48)26(45)22(41)18(9-37)54-34)24(43)19-13(39)5-11(6-15(19)51-30)50-33-28(47)25(44)21(40)17(8-36)53-33/h2-6,16-18,21-23,25-29,31-42,44-48H,7-9H2,1H3/t16-,17+,18+,21+,22+,23+,25-,26-,27+,28+,29+,31+,32-,33+,34-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Xlogp | -3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C34H42O21 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients