(6R,7R)-5,6,7-trihydroxy-8-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
PubChem CID: 5322081
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7R)-5,6,7-trihydroxy-8-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJVLITUOIFWQGB-GARNVTTQSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.151 |
| Compound Name | (6R,7R)-5,6,7-trihydroxy-8-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8473824 |
| Inchi | InChI=1S/C18H20O6/c1-23-18-16(22)15(21)14(20)13-12(19)9-11(24-17(13)18)8-7-10-5-3-2-4-6-10/h2-6,9,14-16,18,20-22H,7-8H2,1H3/t14?,15-,16-,18?/m1/s1 |
| Smiles | COC1[C@@H]([C@@H](C(C2=C1OC(=CC2=O)CCC3=CC=CC=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients