Eryngiolide A
PubChem CID: 60200847
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| Compound Synonyms | Eryngiolide A, (1R,4S,5R,6S,9R,10R,13S,14R,15S)-4,5,13,14-tetrahydroxy-4,9,13-trimethyl-18-methylidene-7,16-dioxatricyclo[13.3.0.06,10]octadecane-8,17-dione, (1R,4S,5R,6S,9R,10R,13S,14R,15S)-4,5,13,14-tetrahydroxy-4,9,13-trimethyl-18-methylidene-7,16-dioxatricyclo(13.3.0.06,10)octadecane-8,17-dione, CHEBI:205748 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,6S,9R,10R,13S,14R,15S)-4,5,13,14-tetrahydroxy-4,9,13-trimethyl-18-methylidene-7,16-dioxatricyclo[13.3.0.06,10]octadecane-8,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHZVTIKGATYJRL-WZRMTEHQSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.43 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.77 |
| Compound Name | Eryngiolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.436402400000001 |
| Inchi | InChI=1S/C20H30O8/c1-9-11-5-7-19(3,25)16(22)14-12(10(2)18(24)28-14)6-8-20(4,26)15(21)13(11)27-17(9)23/h10-16,21-22,25-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15-,16-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@]([C@@H]([C@@H]3[C@H](CC[C@]([C@@H]([C@H]2OC1=O)O)(C)O)C(=C)C(=O)O3)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients