11beta,13-Dihydrolactucin 15-oxalate
PubChem CID: 121225503
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 11beta,13-dihydrolactucin 15-oxalate, CHEBI:90270, 11,13-dihydrolactucin 15-oxalate, 15-oxalyl-11beta,13-dihydrolactucin, Q27162439, {[(3S,3aR,4S,9aS,9bR)-4-hydroxy-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 | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(3aR,4S,9aS,9bR)-4-hydroxy-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 | -0.1 |
| Is Pains | False |
| Molecular Formula | C17H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIRFGNHEXDKBIN-WMNLTVTKSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 11beta,13-Dihydrolactucin 15-oxalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 350.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6976026000000004 |
| Inchi | InChI=1S/C17H18O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,7,9,12-14,18H,3,5H2,1-2H3,(H,20,21)/t7?,9-,12+,13-,14-/m0/s1 |
| Smiles | CC1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients