(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
PubChem CID: 49831396
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| Compound Synonyms | CHEMBL1270645 |
|---|---|
| Topological Polar Surface Area | 91.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275 |
| Iupac Name | (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol, 2,2,2-trifluoroacetate |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H22F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXMGCJNBVUYMLA-NTISSMGPSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.284 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.285 |
| Compound Name | (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol, 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 453.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.14 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 453.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3484606 |
| Inchi | InChI=1S/C20H21NO4.C2HF3O2/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2, 3-2(4,5)1(6)7/h4-5,9-11,16H,6-8H2,1-3H3, (H,6,7)/t16-, /m0./s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=C(C=[N+]3CCC2=C1)C(=C(C=C4)O)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