Ajugamarin B1
PubChem CID: 14314168
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ajugamarin B1, CHEBI:69881, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-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]-1-yl] (2S)-2-methylbutanoate, ((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-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)-1-yl) (2S)-2-methylbutanoate, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-5,6-dimethyloctahydro-2H-spiro(naphthalene-1,2'-oxiran)-4-yl (2S)-2-methylbutanoate, 121521-88-8, CHEMBL1813869, Q27138225 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-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]-1-yl] (2S)-2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C29H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRIXIZXUQQCUIP-PVHCJARNSA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Ajugamarin B1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 550.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9928990000000013 |
| Inchi | InChI=1S/C29H42O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h11,16-17,21-23,25,32H,7-10,12-15H2,1-6H3/t16-,17+,21-,22+,23-,25+,27-,28-,29+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients