(2E)-6-hydroxy-5-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID: 163010613
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E)-6-hydroxy-5-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSFYFXORWHHVRW-LUAQVOIOSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.603 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.756 |
| Compound Name | (2E)-6-hydroxy-5-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.990292266666668 |
| Inchi | InChI=1S/C25H28O11/c1-10-13(26)9-14-18(23(10)36-25-22(30)21(29)19(27)11(2)34-25)20(28)15(35-14)6-12-7-16(31-3)24(33-5)17(8-12)32-4/h6-9,11,19,21-22,25-27,29-30H,1-5H3/b15-6+/t11-,19-,21+,22+,25-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=CC3=C2C(=O)/C(=C\C4=CC(=C(C(=C4)OC)OC)OC)/O3)O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients