(2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 46244726
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | KLRABYJGMPNMSA-CQDNUPCJSA-O |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 641.172 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 641.172 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 641.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.2595521111111132 |
| Inchi | InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)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 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H33O17+ |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients