Ajugalide B
PubChem CID: 12136678
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| Compound Synonyms | Ajugalide B, CHEBI:69886, (1R,4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyl diacetate, [(1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate, ((1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-((2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl)-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate, (1R,4R,4aR,5S,6R,8S,8aR)-8a-((acetyloxy)methyl)-5-((2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-5,6-dimethyloctahydro-2H-spiro(naphthalene-1,2'-oxirane)-4,8-diyl diacetate, CHEMBL1813873, Q27138230, 853247-63-9 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C26H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBBUQNSETPVJDQ-KOOOSSTKSA-N |
| Fcsp3 | 0.7692307692307693 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Ajugalide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.231 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 508.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.981996800000002 |
| Inchi | InChI=1S/C26H36O10/c1-14-8-21(36-17(4)29)26(13-33-15(2)27)23(20(35-16(3)28)6-7-25(26)12-34-25)24(14,5)10-19(30)18-9-22(31)32-11-18/h9,14,19-21,23,30H,6-8,10-13H2,1-5H3/t14-,19+,20-,21+,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients