Ficumegasoside
PubChem CID: 53324728
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| Compound Synonyms | Ficumegasoside, CHEMBL1643083 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (4R)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C24H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUWGQUGFZDSRLN-OFNQGAIKSA-N |
| Fcsp3 | 0.7916666666666666 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Ficumegasoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 502.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4891534000000015 |
| Inchi | InChI=1S/C24H38O11/c1-11-7-13(26)8-24(3,4)14(11)6-5-12(2)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h5-7,12,14-23,25,27-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients