Ajugaciliatin D
PubChem CID: 53465640
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| Compound Synonyms | Ajugaciliatin D, CHEBI:69863, (12S,2'S)-6alpha,12,19-triacetoxy-18-chloro-4alpha-hydroxy-(2-methylbutanoyloxy)-1betatigloyloxy-neo-clerod-13-en-15,16-olide, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-8-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2S)-2-methylbutanoate, ((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-((2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) (2S)-2-methylbutanoate, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-((acetyloxy)methyl)-8-((2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2S)-2-methylbutanoate, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate, CHEMBL1813852, Q27138203, (12S,2's)-6a,12,19-Triacetoxy-18-chloro-4a-hydroxy-(2-methylbutanoyloxy)-1betatigloyloxy-neo-clerod-13-en-15,16-olide |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FZKHKRKSDNPHDK-JKZOSZDYSA-N |
| Fcsp3 | 0.7741935483870968 |
| Rotatable Bond Count | 15.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | Ajugaciliatin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.265 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.265 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 629.1 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.817086600000001 |
| Inchi | InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)COC(=O)C)(CCl)O |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H45ClO11 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients