Pseudolaric Acid C2
PubChem CID: 6475945
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| Compound Synonyms | pseudolaric acid C2, 82508-35-8, (3R,4S,4aS,9aR)-4a-acetoxy-3-((1E,3E)-4-carboxypenta-1,3-dien-1-yl)-3-methyl-1-oxo-3,4,4a,5,6,9-hexahydro-1H-4,9a-ethanocyclohepta[c]pyran-7-carboxylic acid, (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid, (1R,7S,8S,9R)-7-acetyloxy-9-((1E,3E)-4-carboxypenta-1,3-dienyl)-9-methyl-11-oxo-10-oxatricyclo(6.3.2.01,7)tridec-3-ene-4-carboxylic acid, CHEMBL373982, HY-N6910, AKOS040740889, DA-66987, MS-27313, CS-0100535, G16940, acetoxy-[(1E,3E)-5-hydroxy-4-methyl-5-oxo-penta-1,3-dienyl]-methyl-oxo-[?]carboxylic acid, 9-((1E,3E)-4-Carboxypenta-1,3-dienyl)(7S,1R,8R)-7-acetyloxy-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0<1,7>]tridec-3-ene-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPSQWDVEMDWXPJ-HPHAYBORSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.817 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.163 |
| Compound Name | Pseudolaric Acid C2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.310940400000001 |
| Inchi | InChI=1S/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5+/t16-,20+,21+,22-/m0/s1 |
| Smiles | C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)OC(=O)C)C(=O)O1)C)/C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients