8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 23958167
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| Compound Synonyms | ACon1_001665, BRD-K95258041-001-01-4 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEYOXBQWYGGFJI-VXCXRIIZSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.887 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.044 |
| Compound Name | 8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4374710137931042 |
| Inchi | InChI=1S/C20H24O9/c1-10(8-21)2-5-12-13(6-3-11-4-7-15(23)29-19(11)12)27-20-18(26)17(25)16(24)14(9-22)28-20/h2-4,6-7,14,16-18,20-22,24-26H,5,8-9H2,1H3/b10-2+/t14-,16-,17+,18-,20-/m1/s1 |
| Smiles | C/C(=C\CC1=C(C=CC2=C1OC(=O)C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients