5,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]furo[2,3-h]chromen-2-one
PubChem CID: 11330186
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| Compound Synonyms | CHEMBL473246 |
|---|---|
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]furo[2,3-h]chromen-2-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Is Pains | False |
| Molecular Formula | C23H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IETGYEIQNMTTKS-PVRSTKCGSA-N |
| Fcsp3 | 0.5217391304347826 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 5,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]furo[2,3-h]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 542.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 542.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7293230947368434 |
| Inchi | InChI=1S/C23H26O15/c24-5-9-12(27)14(29)16(31)22(34-9)37-20-7-1-2-11(26)36-18(7)8-3-4-33-19(8)21(20)38-23-17(32)15(30)13(28)10(6-25)35-23/h1-4,9-10,12-17,22-25,27-32H,5-6H2/t9-,10-,12-,13-,14+,15+,16-,17-,22+,23+/m1/s1 |
| Smiles | C1=CC(=O)OC2=C1C(=C(C3=C2C=CO3)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 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Ruficaulis (Plant) Rel Props:Source_db:cmaup_ingredients