Jiadifenin
PubChem CID: 11544617
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| Compound Synonyms | Jiadifenin, CHEMBL465570, methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C16H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVLZTXZDKYFFMN-LRCVSGIZSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Jiadifenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 338.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1377344000000003 |
| Inchi | InChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10+,13-,14+,15+,16?/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC3(C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients