8-hydroxy-5-(7-hydroxy-2-oxochromen-8-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 163006459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 8-hydroxy-5-(7-hydroxy-2-oxochromen-8-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSGIZDDUJOXVOM-TUQPJFHLSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.764 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.288 |
| Compound Name | 8-hydroxy-5-(7-hydroxy-2-oxochromen-8-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 516.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3351482000000008 |
| Inchi | InChI=1S/C24H20O13/c25-8-14-17(29)19(31)20(32)24(35-14)34-13-7-12(10-3-6-16(28)37-22(10)18(13)30)33-23-11(26)4-1-9-2-5-15(27)36-21(9)23/h1-7,14,17,19-20,24-26,29-32H,8H2/t14-,17-,19+,20-,24-/m1/s1 |
| Smiles | C1=CC(=C(C2=C1C=CC(=O)O2)OC3=CC(=C(C4=C3C=CC(=O)O4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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