Frangulin
PubChem CID: 135454
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| Compound Synonyms | Cascarin, Avornin, FRANGULIN, Frangulin [MI], 69686-05-1, 60529-33-1, Franguloside, UNII-67L0QX9A48, 67L0QX9A48, 1,8-dihydroxy-3-methyl-6-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione, EINECS 274-082-3, 3-((6-Deoxy-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methylanthraquinone, 3-[(6-DEOXY-L-MANNOPYRANOSYL)OXY]-1,8-DIHYDROXY-6-METHYLANTHRAQUINONE, 9,10-Anthracenedione, 3-((6-deoxy-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-, Frangulin (A+B), 3-((6-Deoxy-L-mannopyranosyl)oxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione, FRANGULIN [WHO-DD], DTTVUKLWJFJOHO-NXTHJCGOSA-N, DTXSID401031905, MFCD00135150, FF65724, NS00091028, Cascarin, Franguloside, Emodin-3-(L-Rhamnoside), 1,8-dihydroxy-3-methyl-6-((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)anthracene-9,10-dione |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | DTTVUKLWJFJOHO-NXTHJCGOSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | Frangulin |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1,8-dihydroxy-3-methyl-6-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H20O9 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus Frangula (Plant) Rel Props:Source_db:npass_chem_all