Eupalinilide F
PubChem CID: 11429323
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| Compound Synonyms | EUPALINILIDE F, CHEMBL463971, 757202-18-9 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWFIEPPPOFKOKO-NPUYJLKLSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Eupalinilide F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4325040000000007 |
| Inchi | InChI=1S/C20H26O8/c1-9(4-5-21)18(24)27-13-7-20(26,8-22)16-12(23)6-10(2)14(16)17-15(13)11(3)19(25)28-17/h4,6,12-17,21-23,26H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14+,15-,16-,17-,20+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@@]2(CO)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients