Ajugamarin A1 Chlorohydrin
PubChem CID: 21626547
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| Compound Synonyms | Ajugamarin A1 Chlorohydrin, CHEBI:69866, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate, ((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-((2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl)-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) (E)-2-methylbut-2-enoate, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-((acetyloxy)methyl)-4-(chloromethyl)-4-hydroxy-8-((2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate, CHEMBL1813855, Q27138207 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C29H41ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWWDVANTGWQWKM-CJARLIFWSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.136 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.508 |
| Compound Name | Ajugamarin A1 Chlorohydrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.239 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.239 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 585.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.250558000000002 |
| Inchi | InChI=1S/C29H41ClO10/c1-7-16(2)26(35)40-22-8-9-28(36,14-30)29(15-38-18(4)31)23(39-19(5)32)10-17(3)27(6,25(22)29)12-21(33)20-11-24(34)37-13-20/h7,11,17,21-23,25,33,36H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)O)COC(=O)C)(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all