Ajugamarin G1
PubChem CID: 14356996
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| Compound Synonyms | AJUGAMARIN G1, CHEBI:69877, 122587-83-1, CHEMBL2269698, DTXSID601098034, Q27138219, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate, [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate, 2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-[(2S)-2-methyl-1-oxobutoxy]ethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2a(2)-oxiran]-4-yl ester, (2E)- |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C34H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTNPKPFJZRMAJE-FKSBINAYSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -4.224 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.109 |
| Compound Name | Ajugamarin G1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4190314000000015 |
| Inchi | InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 |
| Nring | 4.0 |
| 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