Ajubractin E
PubChem CID: 53355682
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| Compound Synonyms | Ajubractin E, CHEBI:67468, 3-epi-14,15-dihydrocaryoptinol, 3beta-hydroxy-14,15-dihydroclerodin, {(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2-hydroxy-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate, ((1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-((2S,3aR,6aS)-hexahydrofuro(2,3-b)furan-2-yl)-2-hydroxy-5,6-dimethyloctahydro-8aH-spiro(naphthalene-1,2'-oxiran)-8a-yl)methyl acetate, ((3S,4R,4aR,5S,7R,8S,8aR)-8-((3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro(2,3-b)furan-5-yl)-5-acetyloxy-3-hydroxy-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate, [(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate, 3b-Hydroxy-14,15-dihydroclerodin, Q27135935 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGOONLMJIAXMBW-PVSOBBEXSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.317 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.275 |
| Compound Name | Ajubractin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4215728000000016 |
| Inchi | InChI=1S/C24H36O8/c1-13-9-20(31-15(3)26)23(11-29-14(2)25)17(5-6-18(27)24(23)12-30-24)22(13,4)19-10-16-7-8-28-21(16)32-19/h13,16-21,27H,5-12H2,1-4H3/t13-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)O)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients