5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID: 57390787
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| Compound Synonyms | CHEMBL1945736 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | AMUAOTIJXYEFIP-VIUVDTKASA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.1450921473684215 |
| Inchi | InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23-,25-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H28O13 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients