Ajugaciliatin C
PubChem CID: 53465565
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| Compound Synonyms | Ajugaciliatin C, CHEBI:69862, (12S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-1beta-tigloyloxy-neo-clerod-13-en-15,16-olide, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate, ((1S)-2-((1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-((E)-2-methylbut-2-enoyl)oxy-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(5-oxo-2H-furan-3-yl)ethyl) (2S)-2-methylbutanoate, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-((acetyloxy)methyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-((2S)-2-(((2S)-2-methylbutanoyl)oxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate, [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate, CHEMBL1813851, Q27138202 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C34H49ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSGBQFACPORIQG-FKSBINAYSA-N |
| Fcsp3 | 0.7352941176470589 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Ajugaciliatin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.296 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 668.296 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 669.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7554896000000015 |
| Inchi | InChI=1S/C34H49ClO11/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/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients