Ajuganipponin B
PubChem CID: 56668492
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| Compound Synonyms | Ajuganipponin B, CHEBI:69883, (1S)-2-{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate, ((1S)-2-((1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro(3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane)-1-yl)-1-(5-oxo-2H-furan-3-yl)ethyl) (E)-2-methylbut-2-enoate, (1S)-2-((1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5,6-dimethyloctahydro-2H-spiro(naphthalene-1,2'-oxiran)-5-yl)-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate, [(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate, CHEMBL1813871, Q27138227 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C29H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHIBTOSDROCERR-OEGSVNHNSA-N |
| Fcsp3 | 0.7241379310344828 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Ajuganipponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 532.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.545706000000002 |
| Inchi | InChI=1S/C29H40O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h7,12,18,22-24H,8-11,13-16H2,1-6H3/b17-7+/t18-,22+,23-,24+,27+,28+,29+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients