[(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID: 102047222
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | True |
| Molecular Formula | C22H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYRFSQCHVFOISZ-NUUNWFIMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 476.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.356953294117648 |
| Inchi | InChI=1S/C22H20O12/c1-8(24)31-21-17(29)15(7-23)33-22(21)34-20-18(30)16-13(28)5-10(25)6-14(16)32-19(20)9-2-3-11(26)12(27)4-9/h2-6,15,17,21-23,25-29H,7H2,1H3/t15-,17-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients