Ajubractin A
PubChem CID: 53355575
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| Compound Synonyms | Ajubractin A, CHEBI:67457, 3beta-[(2-methyl)butyryloxy]clerodin, Q27135925, (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | OLCVSVNALLDZGQ-IOTHXJBKSA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | Ajubractin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.989605200000002 |
| Inchi | InChI=1S/C29H42O9/c1-7-16(2)25(32)37-22-9-8-21-27(6,23-13-20-10-11-33-26(20)38-23)17(3)12-24(36-19(5)31)28(21,14-34-18(4)30)29(22)15-35-29/h10-11,16-17,20-24,26H,7-9,12-15H2,1-6H3/t16?,17-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4 |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H42O9 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients