1-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one
PubChem CID: 145974593
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| Compound Synonyms | CHEMBL4214602 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C23H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIZDXZFBFUVURO-KTZFTNIGSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.364 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.665 |
| Compound Name | 1-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4564077333333343 |
| Inchi | InChI=1S/C23H34O13/c1-5-11(24)10-6-12(31-3)21(13(7-10)32-4)36-23-20(30)18(28)16(26)14(35-23)8-33-22-19(29)17(27)15(25)9(2)34-22/h6-7,9,14-20,22-23,25-30H,5,8H2,1-4H3/t9-,14+,15-,16+,17+,18-,19+,20+,22+,23-/m0/s1 |
| Smiles | CCC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients