Ajugalide C
PubChem CID: 12136679
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| Compound Synonyms | Ajugalide C, CHEBI:69882, [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-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, 853247-64-0, {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate, ((1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-((2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-5,6-dimethyloctahydro-8aH-spiro(naphthalene-1,2'-oxiran)-8a-yl)methyl acetate, ((4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-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, CHEMBL1813870, AKOS040734240, Q27138226 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-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 | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSTKFVXVQRVYIH-VQSMGOMNSA-N |
| Fcsp3 | 0.7916666666666666 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Ajugalide C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.119573600000001 |
| Inchi | InChI=1S/C24H34O8/c1-14-8-20(32-16(3)26)24(13-30-15(2)25)19(6-5-7-23(24)12-31-23)22(14,4)10-18(27)17-9-21(28)29-11-17/h9,14,18-20,27H,5-8,10-13H2,1-4H3/t14-,18+,19-,20+,22+,23+,24+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)CCC[C@]24CO4)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