Ajugaciliatin A
PubChem CID: 53465563
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| Compound Synonyms | Ajugaciliatin A, CHEBI:69860, (12S,2'S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-1beta,12-(di-2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide, (1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}decahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate, ((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-((2S)-2-((2S)-2-methylbutanoyl)oxy-2-(5-oxo-2H-furan-3-yl)ethyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) (2S)-2-methylbutanoate, (1S)-2-((1S,2R,4S,4aR,5R,8R,8aR)-4-(acetyloxy)-4a-((acetyloxy)methyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-(((2S)-2-methylbutanoyl)oxy)decahydronaphthalen-1-yl)-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-[(2S)-2-methylbutanoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate, CHEMBL1813849, Q27138200 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-[(2S)-2-methylbutanoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C34H51ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJICUDLHEUVKBY-NVVYUONASA-N |
| Fcsp3 | 0.7941176470588235 |
| Rotatable Bond Count | 17.0 |
| Compound Name | Ajugaciliatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.312 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 670.312 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 671.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.827988800000002 |
| Inchi | InChI=1S/C34H51ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h14,19-21,25-27,29,41H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/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@@H](C)CC)COC(=O)C)(CCl)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients