Pseudocolumbamine Trifluoroacetate
PubChem CID: 49850520
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| Compound Synonyms | pseudocolumbamine trifluoroacetate, CHEMBL1270646, 2,2,2-trifluoroacetate, 3,10,11-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2-ol, 2,2,2-trifluoroacetate, 3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol |
|---|---|
| Topological Polar Surface Area | 91.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 2,2,2-trifluoroacetate, 3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H20F3NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJSNVNFFIBGGAE-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -5.866 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.442 |
| Compound Name | Pseudocolumbamine Trifluoroacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.124 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 451.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.026961400000001 |
| Inchi | InChI=1S/C20H19NO4.C2HF3O2/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22, 3-2(4,5)1(6)7/h6-11H,4-5H2,1-3H3, (H,6,7) |
| Smiles | COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)O.C(=O)(C(F)(F)F)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all