Palmatine Trifluoroacetate
PubChem CID: 49850521
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| Compound Synonyms | CHEMBL1270849, Palmatine Trifluoroacetate |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C23H22F3NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTKAIZPURDIHOT-UHFFFAOYSA-M |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.452 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.541 |
| Compound Name | Palmatine Trifluoroacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.14 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 465.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.244616678787879 |
| Inchi | InChI=1S/C21H22NO4.C2HF3O2/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4, 3-2(4,5)1(6)7/h5-6,9-12H,7-8H2,1-4H3, (H,6,7)/q+1, /p-1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.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