8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 5319440
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGLBFMRIIDZOJI-QKYBYQKWSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.087 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.542 |
| Compound Name | 8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.686471283870968 |
| Inchi | InChI=1S/C22H22O9/c1-28-14-8-7-13(30-22-20(27)19(26)18(25)16(10-23)31-22)17-12(24)9-15(29-21(14)17)11-5-3-2-4-6-11/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1 |
| Smiles | COC1=C2C(=C(C=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients