Ajugaciliatin F
PubChem CID: 53465642
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| Compound Synonyms | Ajugaciliatin F, CHEBI:69867, (12R)-6alpha,19-diacetoxy-18-chloro-1beta,12-epoxy-4alpha-hydroxyneo-clerod-13-en-15,16-olide, [(2R,3aS,4R,6S,6aR,7R,9aR,9bR)-6-(acetyloxy)-7-(chloromethyl)-7-hydroxy-3a,4-dimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydronaphtho[1,8-bc]pyran-6a(4H)-yl]methyl acetate, ((1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo(7.3.1.05,13)tridecan-9-yl)methyl acetate, ((2R,3aS,4R,6S,6aR,7R,9aR,9bR)-6-(acetyloxy)-7-(chloromethyl)-7-hydroxy-3a,4-dimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydronaphtho(1,8-bc)pyran-6a(4H)-yl)methyl acetate, [(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-9-yl]methyl acetate, CHEMBL1813856, Q27138208, (12R)-6a,19-Diacetoxy-18-chloro-1b,12-epoxy-4a-hydroxyneo-clerod-13-en-15,16-olide |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-9-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C24H33ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWMLBMVBAIUMOC-ILXDFJSXSA-N |
| Fcsp3 | 0.7916666666666666 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Ajugaciliatin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.186 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.186 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 485.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4747326000000016 |
| Inchi | InChI=1S/C24H33ClO8/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@@]2(CCl)O)C4=CC(=O)OC4)C)COC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients