Eupahyssopin
PubChem CID: 54601241
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| Compound Synonyms | Eupahyssopin, Eupassopin, 57718-77-1, NSC292662, NSC-292662, 2-Butenoic acid, 1a,2,3,6,7,7a,8,9,10a,10b-decahydro-1a-(hydroxymethyl)-5-methyl-8-methylene-9-oxooxireno[9,10]cyclodeca[1,2-b]furan-7-yl ester, [1aS-[1aR*,4E,7S*(E),7aS*,10aR*,10bS*]]- |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWNJPEXNWXFLHM-YDWXAUTNSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Eupahyssopin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.3791102000000013 |
| Inchi | InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+ |
| Smiles | C/C/1=C\CCC2(C(O2)C3C(C(C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients