11beta,13-Dihydro-8-deoxylactucin 15-oxalate
PubChem CID: 121225504
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 11beta,13-dihydro-8-deoxylactucin 15-oxalate, CHEBI:90278, 15-oxalyl-11beta,13-dihydro-8-deoxylactucin, Q27162443, {[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLXJJCZRGOSZAZ-LMVZTGKYSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 11beta,13-Dihydro-8-deoxylactucin 15-oxalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2158088000000005 |
| Inchi | InChI=1S/C17H18O7/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/h5,8,10,13-14H,3-4,6H2,1-2H3,(H,19,20)/t8-,10-,13-,14-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients