7-(2-oxochromen-7-yl)oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 102036274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-(2-oxochromen-7-yl)oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKHOKDQOWHTGNU-REXJZNOJSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.388 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.315 |
| Compound Name | 7-(2-oxochromen-7-yl)oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.606917742857144 |
| Inchi | InChI=1S/C24H20O11/c25-10-18-21(28)22(29)23(30)24(35-18)34-16-7-12-3-6-20(27)33-15(12)9-17(16)31-13-4-1-11-2-5-19(26)32-14(11)8-13/h1-9,18,21-25,28-30H,10H2/t18-,21-,22+,23-,24-/m1/s1 |
| Smiles | C1=CC(=CC2=C1C=CC(=O)O2)OC3=C(C=C4C=CC(=O)OC4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients