11beta,13-Dihydrolactucopicrin 15-oxalate
PubChem CID: 121225505
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 11beta,13-dihydrolactucopicrin 15-oxalate, CHEBI:90281, 11,13-dihydrolactucopicrin 15-oxalate, 15-oxalyl-11beta,13-dihydrolactucopicrin, Q27162446, {[(3S,3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-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 | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(3S,3aR,4S,9aS,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-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 | 0.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C25H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJXQSIRIBHYSRP-ZUQDHHQASA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 11beta,13-Dihydrolactucopicrin 15-oxalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5386905428571445 |
| Inchi | InChI=1S/C25H24O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,12,17,20-22,26H,7-8,10H2,1-2H3,(H,29,30)/t12-,17-,20+,21-,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)OC(=O)CC4=CC=C(C=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients