8-Deoxylactucin 15-oxalate
PubChem CID: 102242111
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| Compound Synonyms | 8-Deoxylactucin 15-oxalate, 15-oxalyl-8-deoxylactucin, CHEBI:90276, Q27162441, {[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | ZQSFAFPMECAWPM-BPNCWPANSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 8-Deoxylactucin 15-oxalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.1340095999999997 |
| Inchi | InChI=1S/C17H16O7/c1-7-3-4-10-8(2)16(21)24-14(10)13-9(5-11(18)12(7)13)6-23-17(22)15(19)20/h5,10,13-14H,2-4,6H2,1H3,(H,19,20)/t10-,13-,14-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H16O7 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients