(6As)-Boldine
PubChem CID: 16215785
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| Compound Synonyms | (6As)-Boldine, CHEMBL1258173 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H22F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XERQSBGIQXGHOA-ZOWNYOTGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.999 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.76 |
| Compound Name | (6As)-Boldine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 441.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.14 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 441.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5156440129032265 |
| Inchi | InChI=1S/C19H21NO4.C2HF3O2/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18, 3-2(4,5)1(6)7/h7-9,13,21-22H,4-6H2,1-3H3, (H,6,7)/t13-, /m0./s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)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 Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all