Pseudopalmatine Trifluoroacetate
PubChem CID: 49850522
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| Compound Synonyms | Pseudopalmatine Trifluoroacetate, CHEMBL1270850 |
|---|---|
| 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 | 2,3,10,11-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 | KUZKREKOXDJDIQ-UHFFFAOYSA-M |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.287 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.624 |
| Compound Name | Pseudopalmatine 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/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4, 3-2(4,5)1(6)7/h7-12H,5-6H2,1-4H3, (H,6,7)/q+1, /p-1 |
| Smiles | COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)OC.C(=O)(C(F)(F)F)[O-] |
| Nring | 3.0 |
| 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