Discretine N-Oxide
PubChem CID: 25147610
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| Compound Synonyms | discretine N-oxide, (13aS)-2,10,11-trimethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-ol, (13aS)-2,10,11-trimethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-ol, CHEMBL456615, 1079253-25-0 |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,10,11-trimethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVJSPQNTUBTZOK-BJQOMGFOSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.667 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.14 |
| Compound Name | Discretine N-Oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6862556615384623 |
| Inchi | InChI=1S/C20H23NO5/c1-24-18-10-15-12(7-17(18)22)4-5-21(23)11-14-9-20(26-3)19(25-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/t16-,21?/m0/s1 |
| Smiles | COC1=C(C=C2C[N+]3(CCC4=CC(=C(C=C4[C@@H]3CC2=C1)OC)O)[O-])OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all