Ajugaciliatin B
PubChem CID: 53465564
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| Compound Synonyms | Ajugaciliatin B, CHEBI:69861, (12S,2'''S)-1beta,6alpha,19-triacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide, (1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-bis(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyldecahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate, ((1S)-2-((1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(5-oxo-2H-furan-3-yl)ethyl) (2S)-2-methylbutanoate, (1S)-2-((1S,2R,4S,4aR,5R,8R,8aR)-4,8-bis(acetyloxy)-4a-((acetyloxy)methyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyldecahydronaphthalen-1-yl)-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate, [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate, CHEMBL1813850, Q27138201, (12S,2'''S)-1b,6a,19-triacetoxy-18-chloro-4a-hydroxy-12-(2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide, (12S,2'''S)-1I2,6I+-,19-triacetoxy-18-chloro-4I+--hydroxy-12-(2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C31H45ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMCZPZLFURXAIA-JKZOSZDYSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -3.745 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.404 |
| Compound Name | Ajugaciliatin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.265 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.265 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 629.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.817086600000001 |
| Inchi | InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/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](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all