Achyrodimer E
PubChem CID: 11400179
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| Compound Synonyms | ACHYRODIMER E, (1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxopyran-2-yl)-8-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-6-((E)-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethenyl)-5-oxabicyclo(4.2.0)oct-2-en-4-one, (1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxopyran-2-yl)-8-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-5-oxabicyclo[4.2.0]oct-2-en-4-one, CHEMBL526382, 851345-28-3 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,6S,7S,8S)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C40H44O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSUGKMAXQFCARZ-SCOSRVKCSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.186 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.395 |
| Compound Name | Achyrodimer E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.253 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 812.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4646539724137964 |
| Inchi | InChI=1S/C40H44O18/c1-51-22-13-24(55-27(43)14-22)31-29(19-5-9-21(10-6-19)54-39-37(50)35(48)33(46)26(17-42)57-39)30-23(52-2)15-28(44)58-40(30,31)12-11-18-3-7-20(8-4-18)53-38-36(49)34(47)32(45)25(16-41)56-38/h3-15,25-26,29-39,41-42,45-50H,16-17H2,1-2H3/b12-11+/t25-,26-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)[C@@H]2[C@H]([C@@H]3[C@]2(OC(=O)C=C3OC)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all