Pseudolaric Acid G
PubChem CID: 10894737
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| Compound Synonyms | pseudolaric acid G, (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid, Pseudolarate g, (2E,4E)-5-((1R,3R,7S,8S,9R)-7-(Acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo(6.3.2.0,)tridec-4-en-9-yl)-2-methylpenta-2,4-dienoate, (2E,4E)-5-((1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo(6.3.2.01,7)tridec-4-en-9-yl)-2-methylpenta-2,4-dienoic acid, (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-(Acetyloxy)-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0,]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoate, CHEMBL222475, 446030-28-0 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2E,4E)-5-[(1R,3R,7S,8S,9R)-7-acetyloxy-3-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFNSUMXEBWZIRI-OXLLHMEESA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.11 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.07 |
| Compound Name | Pseudolaric Acid G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.013045800000001 |
| Inchi | InChI=1S/C22H28O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,16-17,24H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t16-,17+,20-,21+,22+/m1/s1 |
| Smiles | CC1=CC[C@@]2([C@H]3CC[C@]2(C[C@H]1O)C(=O)O[C@]3(C)/C=C/C=C(\C)/C(=O)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients