Ajugaciliatin I
PubChem CID: 53466545
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| Compound Synonyms | Ajugaciliatin I, CHEBI:69870, 18-acetoxy-4alpha,6alpha-dihydroxy-19-tigloyloxy-neo-clerod-13-en-15,16-olide, [(1S,2R,4S,4aR,5R,8aR)-5-[(acetyloxy)methyl]-4,5-dihydroxy-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate, ((1S,2R,4S,4aR,5R,8aR)-5-((acetyloxy)methyl)-4,5-dihydroxy-1,2-dimethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)octahydronaphthalen-4a(2H)-yl)methyl (2E)-2-methylbut-2-enoate, ((4R,4aR,5S,7R,8S,8aR)-4-(acetyloxymethyl)-4,5-dihydroxy-7,8-dimethyl-8-(2-(5-oxo-2H-furan-3-yl)ethyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl)methyl (E)-2-methylbut-2-enoate, [(4R,4aR,5S,7R,8S,8aR)-4-(acetyloxymethyl)-4,5-dihydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate, CHEMBL1813859, Q27138211, 18-Acetoxy-4a,6a-dihydroxy-19-tigloyloxy-neo-clerod-13-en-15,16-olide, 18-Acetoxy-4I+-,6I+--dihydroxy-19-tigloyloxy-neo-clerod-13-en-15,16-olide |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,4aR,5S,7R,8S,8aR)-4-(acetyloxymethyl)-4,5-dihydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C27H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMVXZRRATHTNNC-PIJHPVSDSA-N |
| Fcsp3 | 0.7407407407407407 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Ajugaciliatin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 492.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.193475800000002 |
| Inchi | InChI=1S/C27H40O8/c1-6-17(2)24(31)35-16-27-21(8-7-10-26(27,32)15-34-19(4)28)25(5,18(3)12-22(27)29)11-9-20-13-23(30)33-14-20/h6,13,18,21-22,29,32H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(COC(=O)C)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=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