Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-
PubChem CID: 6381428
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| Compound Synonyms | Deoxyelephantopin, NSC 259726, BRN 1662665, 29307-03-7, Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)- |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMUOPRSXUVOHFE-UXBLZVDNSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.322 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.136 |
| Compound Name | Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.289050600000001 |
| Inchi | InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+ |
| Smiles | C/C/1=C\C2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients