Ajugamarin A2 Chlorohydrin
PubChem CID: 56658113
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| Compound Synonyms | Ajugamarin A2 Chlorohydrin, CHEBI:69865, (1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-8-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate, ((1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-((2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl)-4-(chloromethyl)-4-hydroxy-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)-8-((2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate, [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate, CHEMBL1813854, Q27138206 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| 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)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C31H43ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQMQEPSKXRDQHX-BEEMTZEWSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -3.737 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.956 |
| Compound Name | Ajugamarin A2 Chlorohydrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.249 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.249 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 627.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.744587400000001 |
| Inchi | InChI=1S/C31H43ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h8,12,18,23-25,27,38H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/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)OC(=O)C)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